Molecule

ID:76873

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-6(9)5-1-3-7(10)4-2-5/h1-4H,(H,8,9)
InChIKey
QCWTWMJMLSKQCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc[n+](cc1)[O-]
Isomeric Smiles
[n+]1(ccc(cc1)C(=O)O)[O-]
Calculated Properties
JChem
Acid pKa
3.0926712
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.2251852
LogD (pH = 7.4)
-4.3096185
Log P
-0.84700066
Molar Refractivity
34.4696
Polarizability
12.331442
Polar Surface Area
64.24
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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