3D structure for 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid (DB02840)

4BC
  Mrv0541 02231216302D

27 30  0  0  0  0            999 V2000
    0.0324    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    2.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1711    1.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.6348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632   -1.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194   -0.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1060   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02840

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(O)C=C(O)C(=C1)C1=NNC(C(O)=O)=C1C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)

> <INCHI_KEY>
LCTWZJKHOGKNMX-UHFFFAOYSA-N

> <FORMULA>
C19H16N2O6

> <MOLECULAR_WEIGHT>
368.3401

> <EXACT_MASS>
368.100836254

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0177279301450877

> <JCHEM_AVERAGE_POLARIZABILITY>
36.38377016498313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
3.509407768

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.764438825813299

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4709717969032394

> <JCHEM_PKA_STRONGEST_BASIC>
0.783979832961994

> <JCHEM_POLAR_SURFACE_AREA>
124.9

> <JCHEM_REFRACTIVITY>
96.15039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid (DB02840)

Structure for 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid (DB02840)