3D structure for 2-Benzyl-3-Iodopropanoic Acid (DB03441)

17753867
  -OEChem-10051720163D

24 24  0     1  0  0  0  0  0999 V2000
    4.1349   -1.5025    0.9473 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    1.4131    1.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.9395   -0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4825   -0.3837   -0.1370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3291   -0.5093   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.3341   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7802   -1.0242   -0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.1014    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -1.4411   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    0.9345   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -1.2793    0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    1.0964    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5731   -0.0106    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.8821    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    0.2011   -1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3590   -1.5015   -1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5570   -1.9618   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -0.3645   -1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.4343   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    1.8053   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -2.1411    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3309    2.0841    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590    0.1155    1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5568    2.3720    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m0/s1

> <INCHI_KEY>
CRYXPGIJLMKFPX-VIFPVBQESA-N

> <FORMULA>
C10H11IO2

> <MOLECULAR_WEIGHT>
290.0976

> <EXACT_MASS>
289.980373016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994296942970934

> <JCHEM_AVERAGE_POLARIZABILITY>
22.859800959055878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-benzyl-3-iodopropanoic acid

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.2881427349999997

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.756355465710525

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
59.59900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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 2-Benzyl-3-Iodopropanoic Acid (DB03441)

Structure for 2-Benzyl-3-Iodopropanoic Acid (DB03441)