Molecule

ID:67006

General Information
Structure
Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)9(12)10-8/h1-4H,5H2,(H,10,11,12)
InChIKey
QGNQEODJYRGEJX-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)c2c(C1)cccc2
Isomeric Smiles
C1(=O)NC(=O)Cc2ccccc12
Calculated Properties
JChem
Acid pKa
7.9452443
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.65693414
LogD (pH = 7.4)
0.550987
Log P
0.6735884
Molar Refractivity
43.3662
Polarizability
16.199284
Polar Surface Area
46.17
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
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Molecule Details
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References
Bioactivity
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