Molecule

ID:44993

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂
Molecular Mass
248.28104
Exact Mass
248.12732577
Charge
0
InChI
InChI=1S/C12H16N4O2/c1-12(2,3)18-11(17)15-8-5-9-10(13-6-8)16(4)7-14-9/h5-7H,1-4H3,(H,15,17)
InChIKey
VKDSJLDXOOVMGB-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.682912
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5434926
LogD (pH = 7.4)
1.5439231
Log P
1.5439309
Molar Refractivity
67.9531
Polarizability
25.96262
Polar Surface Area
69.04
Rotatable Bonds
3
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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