Molecule

ID:37126

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O
Molecular Mass
230.26576
Exact Mass
230.11676109
Charge
0
InChI
InChI=1S/C12H14N4O/c1-8(2)17-12-15-10(14-11(13)16-12)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14,15,16)
InChIKey
RUBWCSZMEIWKNH-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1nc(N)nc(n1)c1ccccc1)C
Isomeric Smiles
c1(nc(nc(n1)OC(C)C)N)c1ccccc1
Calculated Properties
JChem
Acid pKa
15.2602825
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.1888387
LogD (pH = 7.4)
3.1896968
Log P
3.1897078
Molar Refractivity
78.1557
Polarizability
25.270868
Polar Surface Area
73.92
Rotatable Bonds
3
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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