Molecule

ID:105166

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O₃
Molecular Mass
266.29632
Exact Mass
266.13789046
Charge
0
InChI
InChI=1S/C12H18N4O3/c1-7(2)5-16-10-9(11(17)15(3)12(16)18)13-8(14-10)6-19-4/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey
NBLBCGUCPBXKOV-UHFFFAOYSA-N
Canonic Smiles
COCc1[nH]c2c(n1)n(CC(C)C)c(=O)n(c2=O)C
Isomeric Smiles
COCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
Calculated Properties
JChem
Acid pKa
10.371393
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3845691
LogD (pH = 7.4)
0.38419983
Log P
0.38460737
Molar Refractivity
68.2631
Polarizability
25.976109
Polar Surface Area
78.53
Rotatable Bonds
4
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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