Molecule

ID:48972

General Information
Structure
Molecular Formula
C₁₇H₂₆ClN₃O
Molecular Mass
323.86084
Exact Mass
323.17644015
Charge
0
InChI
InChI=1S/C17H25N3O.ClH/c21-17(16-7-4-8-18-13-16)20-11-9-19(10-12-20)14-15-5-2-1-3-6-15;/h1-3,5-6,16,18H,4,7-14H2;1H
InChIKey
YJBJFYNSEQEBOI-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCNC1)N1CCN(CC1)Cc1ccccc1.Cl
Isomeric Smiles
C(=O)(N1CCN(Cc2ccccc2)CC1)C1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.4595294
LogD (pH = 7.4)
-1.0686433
Log P
1.2481419
Molar Refractivity
85.1996
Polarizability
33.395817
Polar Surface Area
35.58
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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