Molecule

ID:60834

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O
Molecular Mass
232.28164
Exact Mass
232.13241115
Charge
0
InChI
InChI=1S/C12H16N4O/c1-5-10-9(4)15-16(11(10)17)12-13-7(2)6-8(3)14-12/h6,17H,5H2,1-4H3
InChIKey
VHICEXQLBAPPRW-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1O)c1nc(C)cc(n1)C
Isomeric Smiles
n1(c(c(c(n1)C)CC)O)c1nc(cc(n1)C)C
Calculated Properties
JChem
Acid pKa
7.46067
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9472612
LogD (pH = 7.4)
1.6855212
Log P
1.9521662
Molar Refractivity
65.6809
Polarizability
24.467388
Polar Surface Area
63.83
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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