Molecule

ID:45877

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c15-13(12-6-2-1-3-7-12)16-10-11-5-4-8-14-9-11;/h1-3,6-7,11,14H,4-5,8-10H2;1H
InChIKey
OAHVRRMYXNIWGL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)OCC1CCCNC1.Cl
Isomeric Smiles
C(=O)(OCC1CNCCC1)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1065683
LogD (pH = 7.4)
-0.59103954
Log P
2.1226385
Molar Refractivity
62.9589
Polarizability
24.752352
Polar Surface Area
38.33
Rotatable Bonds
4
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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