Molecule

ID:66662

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂
Molecular Mass
123.1094
Exact Mass
123.03202841
Charge
0
InChI
InChI=1S/C6H5NO2/c8-4-5-1-2-7-3-6(5)9/h1-4,9H
InChIKey
NVLPDIRQWJSXLZ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccncc1O
Isomeric Smiles
c1c(c(ccn1)C=O)O
Calculated Properties
JChem
Acid pKa
7.6058674
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8064668
LogD (pH = 7.4)
0.6102119
Log P
0.8145104
Molar Refractivity
32.466
Polarizability
11.961333
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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