Molecule

ID:18619

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/h1-2H,3H2,(H,9,10)
InChIKey
SLWKUVKKTFKILI-UHFFFAOYSA-N
Canonic Smiles
O=C1N=CC=C(C1)C(=O)O
Isomeric Smiles
C1(=CC=NC(=O)C1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.508569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.9492345
LogD (pH = 7.4)
-6.936305
Log P
-0.907141
Molar Refractivity
33.0844
Polarizability
12.247951
Polar Surface Area
66.73
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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