Molecule

ID:123942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-8(2)13-7-12-14-10-5-4-9(16-3)6-11(10)15-12/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKey
RCAPSCUYQSDJHM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(n2)CNC(C)C
Isomeric Smiles
n1c([nH]c2c1ccc(c2)OC)CNC(C)C
Calculated Properties
JChem
Acid pKa
11.426214
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.242431
LogD (pH = 7.4)
0.44915694
Log P
1.506731
Molar Refractivity
63.1741
Polarizability
26.075464
Polar Surface Area
49.94
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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