3D structure for 3-Phenyl-1,2-Propandiol (DB02803)

446127
  -OEChem-10051720023D

23 23  0     1  0  0  0  0  0999 V2000
    1.8815   -1.3773   -0.4516 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1130    0.3425   -0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    0.1735    0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    0.0080   -0.1120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6616    0.1157    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    0.4749    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.2863    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -1.1068    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    1.2330   -0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -1.1599   -0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    0.0101   -0.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.1366    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -0.6001    1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056    0.5515   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1475    1.5277    0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5322   -0.1213    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7718    2.2431    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -2.0234    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    2.1437   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337   -2.1121   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -1.4499   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2702   -0.0315   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -0.6074   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02803

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m0/s1

> <INCHI_KEY>
JHWQMXKQJVAWKI-VIFPVBQESA-N

> <FORMULA>
C9H12O2

> <MOLECULAR_WEIGHT>
152.1904

> <EXACT_MASS>
152.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.538959849597922e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
16.69591284506076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-phenylpropane-1,2-diol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.8642223116666665

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.752913057948561

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.195508062097375

> <JCHEM_PKA_STRONGEST_BASIC>
-2.940644413922091

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
43.59140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+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-1,2-Propandiol (DB02803)

Structure for 3-Phenyl-1,2-Propandiol (DB02803)