Molecule

ID:11751

General Information
Structure
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
Oc1ccc(cn1)C(=O)O
Isomeric Smiles
c1(ccc(cn1)C(=O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.80
LogD (pH = 5.5)
-2.13
Log P
0.47
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
2.62
Polar Surface Area
70.42
Polarizability
12.31
Molar Refractivity
33.45
LOG S
-0.45
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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