Molecule

ID:53177

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c1-5-7-4-6(11(12)13)2-3-8(7)10-9-5/h2-4H,1H3,(H,9,10)
InChIKey
ZGDNJFXKELMVLS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2c(C)n[nH]c2cc1
Isomeric Smiles
c1(ccc2c(c1)c(n[nH]2)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
13.404347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3676054
LogD (pH = 7.4)
1.3676609
Log P
1.3676621
Molar Refractivity
46.9851
Polarizability
18.264694
Polar Surface Area
71.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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