Molecule

ID:115455

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O
Molecular Mass
234.29752
Exact Mass
234.14806122
Charge
0
InChI
InChI=1S/C12H18N4O/c1-7(2)9-8-6-13-16(12(3,4)5)10(8)11(17)15-14-9/h6-7H,1-5H3,(H,15,17)
InChIKey
LVDANKIJRLFMIV-UHFFFAOYSA-N
Canonic Smiles
CC(c1n[nH]c(=O)c2c1cnn2C(C)(C)C)C
Isomeric Smiles
c12c(n(nc2)C(C)(C)C)c(=O)[nH]nc1C(C)C
Calculated Properties
JChem
Acid pKa
10.707954
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4803747
LogD (pH = 7.4)
1.4801878
Log P
1.4803771
Molar Refractivity
77.7842
Polarizability
24.634466
Polar Surface Area
59.28
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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