Molecule

ID:89705

General Information
Structure
Molecular Formula
C₆H₅NO₂
Molecular Mass
123.1094
Exact Mass
123.03202841
Charge
0
InChI
InChI=1S/C6H5NO2/c8-4-5-1-6(9)3-7-2-5/h1-4,9H
InChIKey
LMCXPBAARDWGRD-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C=O)cnc1
Isomeric Smiles
n1cc(cc(c1)O)C=O
Calculated Properties
JChem
Acid pKa
8.118267
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.15172419
LogD (pH = 7.4)
0.089956485
Log P
0.16451041
Molar Refractivity
32.466
Polarizability
11.959907
Polar Surface Area
50.19
Rotatable Bonds
1
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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