Molecule

ID:62046

General Information
Structure
Molecular Formula
C₁₅H₂₂ClN₃O
Molecular Mass
295.80768
Exact Mass
295.14514002
Charge
0
InChI
InChI=1S/C15H22ClN3O/c1-10-17-12(8-13(16)18-10)11-6-5-7-19(9-11)14(20)15(2,3)4/h8,11H,5-7,9H2,1-4H3
InChIKey
FQXPXWQGZGTEAQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(nc(n1)C)C1CCCN(C1)C(=O)C(C)(C)C
Isomeric Smiles
N1(C(=O)C(C)(C)C)CC(c2nc(nc(c2)Cl)C)CCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2716892
LogD (pH = 7.4)
3.2717848
Log P
3.271786
Molar Refractivity
81.3502
Polarizability
31.145678
Polar Surface Area
46.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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