Molecule

ID:29684

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₂
Molecular Mass
123.1094
Exact Mass
123.03202841
Charge
0
InChI
InChI=1S/C6H5NO2/c8-4-5-2-1-3-6(9)7-5/h1-4H,(H,7,9)
InChIKey
KRZYMTAWRSVBPH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cccc(=O)[nH]1
Isomeric Smiles
c1(=O)cccc([nH]1)C=O
Calculated Properties
JChem
Acid pKa
10.0168915
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.51413953
LogD (pH = 7.4)
-0.51505625
Log P
-0.51412785
Molar Refractivity
34.4252
Polarizability
11.885256
Polar Surface Area
46.17
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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