Molecule
ID:119786
General Information
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKey
BLHCMGRVFXRYRN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)[nH]c1
Isomeric Smiles
c1(c[nH]c(=O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4099238
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.626166
LogD (pH = 7.4)
-3.9485161
Log P
-0.5480842
Molar Refractivity
34.0445
Polarizability
12.4002
Polar Surface Area
66.4
Rotatable Bonds
1
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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