Molecule

ID:136256

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄
Molecular Mass
161.06412903
Exact Mass
161.04198667
Charge
0
InChI
InChI=1S/C6H5NO4/c8-4-1-3(6(10)11)2-5(9)7-4/h1-2H,(H,10,11)(H2,7,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1
InChIKey
CSGQJHQYWJLPKY-IDEBNGHGSA-N
Canonic Smiles
O[13c]1n[13c](O)[13cH][13c]([13cH]1)[13C](=O)O
Isomeric Smiles
[13cH]1[13c]([13cH][13c](n[13c]1O)O)[13C](=O)O
Calculated Properties
JChem
Acid pKa
3.5422451
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.95608693
LogD (pH = 7.4)
-2.367475
Log P
0.9949407
Molar Refractivity
35.7461
Polarizability
13.1614685
Polar Surface Area
90.65
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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