Molecule

ID:72065

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₂
Molecular Mass
182.60368
Exact Mass
182.01345714
Charge
0
InChI
InChI=1S/C9H7ClO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
InChIKey
IWZNLKUVIIFUOG-VURMDHGXSA-N
Canonic Smiles
Cl/C(=C\c1ccccc1)/C(=O)O
Isomeric Smiles
C(=C\c1ccccc1)(/C(=O)O)\Cl
Calculated Properties
JChem
Acid pKa
3.546803
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5784027
LogD (pH = 7.4)
-0.8358341
Log P
2.5250385
Molar Refractivity
47.8512
Polarizability
18.051796
Polar Surface Area
37.3
Rotatable Bonds
2
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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