Molecule

ID:34241

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃O
Molecular Mass
267.32568
Exact Mass
267.13716218
Charge
0
InChI
InChI=1S/C16H17N3O/c1-20-14-4-5-16-15(7-14)13(11-19-16)10-18-9-12-3-2-6-17-8-12/h2-8,11,18-19H,9-10H2,1H3
InChIKey
YXOXNPHPJSRACX-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(CNCc1cccnc1)c[nH]2
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CNCc1cnccc1
Calculated Properties
JChem
Acid pKa
16.304403
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.014029
LogD (pH = 7.4)
0.52101684
Log P
1.9794861
Molar Refractivity
79.3114
Polarizability
31.999283
Polar Surface Area
49.94
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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