Molecule

ID:70129

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H
InChIKey
RTZZCYNQPHTPPL-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(ccc1)[N+](=O)[O-])O
Calculated Properties
JChem
LogD (pH = 7.4)
1.49
LogD (pH = 5.5)
1.61
Log P
1.61
Rotatable Bonds
1
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.89
Polar Surface Area
63.37
Polarizability
12.20
Molar Refractivity
34.36
LOG S
-1.69
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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