Molecule

ID:7792

General Information
Structure
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,9H2,(H,10,12)
InChIKey
QEQDLBKVHJXPJA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)oc(=O)[nH]2
Isomeric Smiles
c1(ccc2c(c1)c(=O)oc(=O)[nH]2)N
Calculated Properties
JChem
Acid pKa
9.759998
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6469035
LogD (pH = 7.4)
0.6453818
Log P
0.6471822
Molar Refractivity
46.5267
Polarizability
16.443466
Polar Surface Area
81.42
Rotatable Bonds
0
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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