Molecule

ID:13764

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-3-4(6(9)10)1-2-7-5/h1-3H,(H,7,8)(H,9,10)
InChIKey
BXHCJLRTXPHUGH-UHFFFAOYSA-N
Canonic Smiles
Oc1nccc(c1)C(=O)O
Isomeric Smiles
c1cnc(cc1C(=O)O)O
Calculated Properties
JChem
Acid pKa
3.571204
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2194651
LogD (pH = 7.4)
-2.6490185
Log P
0.7040485
Molar Refractivity
33.4517
Polarizability
12.467193
Polar Surface Area
70.42
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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