Molecule

ID:128826

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₄O₂
Molecular Mass
180.16402
Exact Mass
180.06472552
Charge
0
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChIKey
QUNWUDVFRNGTCO-UHFFFAOYSA-N
Canonic Smiles
Cn1cnc2c1c(=O)n(c(=O)[nH]2)C
Isomeric Smiles
O=c1[nH]c2ncn(c2c(=O)n1C)C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.68
LogD (pH = 5.5)
0.18
Log P
0.24
Rotatable Bonds
0
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
6.31
Polar Surface Area
67.23
Polarizability
16.86
Molar Refractivity
46.72
LOG S
-0.96
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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