Molecule

ID:34486

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄O
Molecular Mass
204.22848
Exact Mass
204.10111102
Charge
0
InChI
InChI=1S/C10H12N4O/c1-7-12-8-4-2-3-5-9(8)14(7)6-10(15)13-11/h2-5H,6,11H2,1H3,(H,13,15)
InChIKey
VUMSWGDUJKYNFT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cn1c(C)nc2c1cccc2
Isomeric Smiles
c12ccccc1nc(n2CC(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.606029
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.66056496
LogD (pH = 7.4)
-0.03970635
Log P
-0.019190203
Molar Refractivity
56.6968
Polarizability
22.721252
Polar Surface Area
72.94
Rotatable Bonds
2
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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