Molecule

ID:76006

General Information
Structure
Molecular Formula
C₉H₇ClO₃
Molecular Mass
198.60308
Exact Mass
198.00837176
Charge
0
InChI
InChI=1S/C9H7ClO3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2-5H,1H3
InChIKey
UTGGIQHJOAPIPD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(c1)C(=O)Cl
Isomeric Smiles
O=C(c1cc(ccc1)C(=O)OC)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1676354
LogD (pH = 7.4)
2.1676354
Log P
2.1676354
Molar Refractivity
49.198
Polarizability
18.564781
Polar Surface Area
43.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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