Molecule

ID:112682

General Information
Structure
MolImage
Molecular Formula
C₉H₆O₃
Molecular Mass
162.14214
Exact Mass
162.03169405
Charge
0
InChI
InChI=1S/C9H6O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h2-4H,1H3
InChIKey
TWWAWPHAOPTQEU-UHFFFAOYSA-N
Canonic Smiles
O=C1OC(=O)c2c1c(C)ccc2
Isomeric Smiles
Cc1c2C(=O)OC(=O)c2ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.936005
LogD (pH = 7.4)
1.936005
Log P
1.936005
Molar Refractivity
42.4062
Polarizability
15.859106
Polar Surface Area
43.37
Rotatable Bonds
0
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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