Molecule

ID:120121

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀N₄O
Molecular Mass
166.1805
Exact Mass
166.08546096
Charge
0
InChI
InChI=1S/C7H10N4O/c8-7(12)5-1-4-6(2-9-5)11-3-10-4/h3,5,9H,1-2H2,(H2,8,12)(H,10,11)
InChIKey
PKHMCXYXGDYUJF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1Cc2c(CN1)nc[nH]2
Isomeric Smiles
c12c(nc[nH]2)CNC(C1)C(=O)N
Calculated Properties
JChem
Acid pKa
12.436065
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-3.082209
LogD (pH = 7.4)
-1.9661185
Log P
-1.8912183
Molar Refractivity
42.6882
Polarizability
16.546661
Polar Surface Area
83.8
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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