Molecule

ID:119901

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂
Molecular Mass
271.31438
Exact Mass
271.1320768
Charge
0
InChI
InChI=1S/C15H17N3O2/c1-10-8-11(2)17-15(16-10)18-13(14(19)20)9-12-6-4-3-5-7-12/h3-8,13H,9H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKey
WWAIMIHOWSCVQH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1nc(C)cc(n1)C)Cc1ccccc1
Isomeric Smiles
c1(nc(cc(n1)C)C)NC(C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.7651389
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4520161
LogD (pH = 7.4)
-1.0193067
Log P
0.76070035
Molar Refractivity
77.2426
Polarizability
28.839489
Polar Surface Area
75.11
Rotatable Bonds
5
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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