Molecule

ID:30113

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₄
Molecular Mass
155.1082
Exact Mass
155.02185765
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)
InChIKey
CSGQJHQYWJLPKY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)[nH]c(=O)c1
Isomeric Smiles
c1(cc([nH]c(=O)c1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2190642
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.680821
LogD (pH = 7.4)
-4.291351
Log P
-0.41210267
Molar Refractivity
45.323
Polarizability
13.105805
Polar Surface Area
86.63
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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