Molecule
ID:34274
General Information
Molecular Formula
C₇H₆N₂O₄
Molecular Mass
182.13354
Exact Mass
182.03275668
Charge
0
InChI
InChI=1S/C7H6N2O4/c8-7(11)5-3-4(9(12)13)1-2-6(5)10/h1-3,10H,(H2,8,11)
InChIKey
SVIKHLOGVRDSGQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)C(=O)N)O
Isomeric Smiles
[N+](=O)(c1cc(C(=O)N)c(cc1)O)[O-]
Calculated Properties
JChem
Acid pKa
5.8096604
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9389724
LogD (pH = 7.4)
-0.36121082
Log P
1.110305
Molar Refractivity
44.442
Polarizability
15.804505
Polar Surface Area
109.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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