Molecule

ID:48542

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈ClN₃O
Molecular Mass
315.79732
Exact Mass
315.11383989
Charge
0
InChI
InChI=1S/C17H18ClN3O/c18-16-15(7-4-8-19-16)17(22)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKey
ZEWYRTWXHMORON-UHFFFAOYSA-N
Canonic Smiles
Clc1ncccc1C(=O)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
C(=O)(c1c(nccc1)Cl)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.1821917
LogD (pH = 7.4)
2.362477
Log P
2.4493804
Molar Refractivity
89.3017
Polarizability
33.805973
Polar Surface Area
36.44
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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