Molecule
ID:64787
General Information
Molecular Formula
C₇H₅NO₂
Molecular Mass
135.1201
Exact Mass
135.03202841
Charge
0
InChI
InChI=1S/C7H5NO2/c9-7-6-5(1-3-8-7)2-4-10-6/h1-4H,(H,8,9)
InChIKey
SHSNAKRNZGOTJL-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]ccc2c1occ2
Isomeric Smiles
[nH]1ccc2c(c1=O)occ2
Calculated Properties
JChem
Acid pKa
11.539685
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.384476
LogD (pH = 7.4)
0.38444847
Log P
0.38447636
Molar Refractivity
35.8267
Polarizability
12.860947
Polar Surface Area
42.24
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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