Molecule

ID:46302

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-10(15)12-2-4-13(5-3-12)16-9-11-6-7-14-8-11;/h2-5,11,14H,6-9H2,1H3;1H
InChIKey
JMCSQUBMPMXBQT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(cc1)OCC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1ccc(OCC2CNCC2)cc1)C.Cl
Calculated Properties
JChem
Acid pKa
16.27567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1643722
LogD (pH = 7.4)
-1.9728888
Log P
1.0745691
Molar Refractivity
63.1986
Polarizability
24.743048
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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