Molecule

ID:122017

General Information
Structure
Molecular Formula
C₁₅H₂₂ClN₃O
Molecular Mass
295.80768
Exact Mass
295.14514002
Charge
0
InChI
InChI=1S/C15H22ClN3O/c1-11(2)9-15(20)19-7-5-18(6-8-19)14-4-3-12(17)10-13(14)16/h3-4,10-11H,5-9,17H2,1-2H3
InChIKey
XFQSSIDQJNTSBH-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)N1CCN(CC1)c1ccc(cc1Cl)N)C
Isomeric Smiles
N1(C(=O)CC(C)C)CCN(c2c(cc(cc2)N)Cl)CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.237396
LogD (pH = 7.4)
2.3607204
Log P
2.362546
Molar Refractivity
84.0896
Polarizability
31.536379
Polar Surface Area
49.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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