Molecule

ID:113737

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKey
VRYUGTMBOLOQTA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=O)O)Cc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(C(=O)Cc1ccc(Cl)cc1)O
Calculated Properties
JChem
Acid pKa
2.7968662
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.13943744
LogD (pH = 7.4)
-0.99003875
Log P
2.5042584
Molar Refractivity
47.5164
Polarizability
18.383627
Polar Surface Area
54.37
Rotatable Bonds
3
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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