Molecule

ID:113146

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKey
PEASTDAKRGECGR-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)cc2c1OCOC2
Isomeric Smiles
c1(c2c(cc(c1)Cl)COCO2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.9464743
LogD (pH = 7.4)
1.9464743
Log P
1.9464743
Molar Refractivity
48.3176
Polarizability
18.481113
Polar Surface Area
35.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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