Molecule

ID:57397

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c9-10-8(13)7-5-3-1-2-4-6(5)11-12-7/h1-4,9H2,(H,10,13)(H,11,12)
InChIKey
PDZXELLVAZIFCS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1n[nH]c2c1CCCC2
Isomeric Smiles
C1CCc2c(C1)c(n[nH]2)C(=O)NN
Calculated Properties
JChem
Acid pKa
13.227218
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.43323055
LogD (pH = 7.4)
0.4337849
Log P
0.4337926
Molar Refractivity
50.4496
Polarizability
17.931124
Polar Surface Area
83.8
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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