Molecule

ID:84449

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄O
Molecular Mass
246.30822
Exact Mass
246.14806122
Charge
0
InChI
InChI=1S/C13H18N4O/c14-11-15-10(16-12(18)17-11)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-9H,1-6H2,(H3,14,15,16,17,18)
InChIKey
DUAQZQPORVSDBZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)nc(n1)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1c(nc(nc1N)O)C12CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
14.82471
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.051447
LogD (pH = 7.4)
3.0514755
Log P
3.0514758
Molar Refractivity
69.4639
Polarizability
25.577251
Polar Surface Area
84.92
Rotatable Bonds
1
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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