Molecule

ID:117072

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O
Molecular Mass
217.267
Exact Mass
217.12151212
Charge
0
InChI
InChI=1S/C12H15N3O/c1-13-8-12-14-7-11(15-12)9-3-5-10(16-2)6-4-9/h3-7,13H,8H2,1-2H3,(H,14,15)
InChIKey
CAHGSGRKZWBQEE-UHFFFAOYSA-N
Canonic Smiles
CNCc1[nH]cc(n1)c1ccc(cc1)OC
Isomeric Smiles
n1c(c[nH]c1CNC)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
13.05408
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1957636
LogD (pH = 7.4)
0.53442943
Log P
1.3616955
Molar Refractivity
62.8152
Polarizability
25.845999
Polar Surface Area
49.94
Rotatable Bonds
4
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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