Molecule

ID:59381

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₄
Molecular Mass
181.14548
Exact Mass
181.03750771
Charge
0
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)O)C
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.364207
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.037525848
LogD (pH = 7.4)
-1.3274536
Log P
2.0842342
Molar Refractivity
44.6759
Polarizability
16.39749
Polar Surface Area
80.44
Rotatable Bonds
2
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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