Molecule

ID:45705

General Information
Structure
Molecular Formula
C₁₃H₁₉ClN₂O
Molecular Mass
254.75576
Exact Mass
254.11859092
Charge
0
InChI
InChI=1S/C13H18N2O.ClH/c16-13(10-11-4-2-1-3-5-11)15-12-6-8-14-9-7-12;/h1-5,12,14H,6-10H2,(H,15,16);1H
InChIKey
AEIOKQWZOIGONQ-UHFFFAOYSA-N
Canonic Smiles
O=C(Cc1ccccc1)NC1CCNCC1.Cl
Isomeric Smiles
C(=O)(NC1CCNCC1)Cc1ccccc1.Cl
Calculated Properties
JChem
Acid pKa
15.911673
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5487177
LogD (pH = 7.4)
-1.8644118
Log P
0.6714857
Molar Refractivity
64.2409
Polarizability
25.228521
Polar Surface Area
41.13
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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