Molecule

ID:89551

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂
Molecular Mass
123.1094
Exact Mass
123.03202841
Charge
0
InChI
InChI=1S/C6H5NO2/c8-4-5-1-2-6(9)3-7-5/h1-4,9H
InChIKey
HSODMUBHOXGNNQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cn1)O
Isomeric Smiles
n1cc(ccc1C=O)O
Calculated Properties
JChem
Acid pKa
6.6557274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.80674106
LogD (pH = 7.4)
0.069337964
Log P
0.8390535
Molar Refractivity
32.0808
Polarizability
11.963841
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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