Molecule
ID:59115
General Information
Molecular Formula
C₇H₅NO₂
Molecular Mass
135.1201
Exact Mass
135.03202841
Charge
0
InChI
InChI=1S/C7H5NO2/c9-6-3-1-2-5-4-8-10-7(5)6/h1-4,9H
InChIKey
IUWKCOMOHIDVRE-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc2c1onc2
Isomeric Smiles
c12oncc1cccc2O
Calculated Properties
JChem
Acid pKa
7.414509
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0478933
LogD (pH = 7.4)
0.7629361
Log P
1.0531038
Molar Refractivity
35.8086
Polarizability
14.436133
Polar Surface Area
46.26
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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