Molecule

ID:6958

General Information
Structure
Molecular Formula
C₈H₈N₄O
Molecular Mass
176.17532
Exact Mass
176.0698109
Charge
0
InChI
InChI=1S/C8H8N4O/c1-5-2-3-6-7(4-5)12(13)11-8(9)10-6/h2-4H,1H3,(H2,9,10,11)
InChIKey
YXSUQKGKNZZCMV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[n+]([O-])nc(n2)N
Isomeric Smiles
c12c([n+](nc(n1)N)[O-])cc(cc2)C
Calculated Properties
JChem
Acid pKa
14.740248
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8173857
LogD (pH = 7.4)
0.8173861
Log P
0.8173861
Molar Refractivity
60.0172
Polarizability
18.549383
Polar Surface Area
77.26
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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