3D structure for 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole (DB07613)

24764436
  -OEChem-10051721053D

25 27  0     0  0  0  0  0  0999 V2000
    1.0244    1.5367   -0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030    0.7395   -0.1248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.6082   -0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    0.1677   -0.0147 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.3588   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.2555   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773    0.0478   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -0.1319    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -0.5350    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.2170   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897    1.0104    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -1.3591    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9867   -1.5190   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506    0.7082    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8990   -0.5565    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7241   -1.1142    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -1.5967    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -1.9850   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    2.0021    0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -2.3004    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599    1.7341   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -2.5029   -0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1612    1.4567    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5343   -1.8167    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585   -0.7916    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07613

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRSSTOPJERVMRZ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
N1C=CC(=N1)C1=CC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N3O/c1-2-4-9(5-3-1)11-8-12(16-15-11)10-6-7-13-14-10/h1-8H,(H,13,14)

> <INCHI_KEY>
SRSSTOPJERVMRZ-UHFFFAOYSA-N

> <FORMULA>
C12H9N3O

> <MOLECULAR_WEIGHT>
211.2194

> <EXACT_MASS>
211.074561925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.67003784986687e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
22.228533397445844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-5-(1H-pyrazol-3-yl)-1,2-oxazole

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.6281277066666666

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42073330633953

> <JCHEM_PKA_STRONGEST_BASIC>
1.103532140410131

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
60.593300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole (DB07613)

Structure for 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole (DB07613)