Molecule

ID:47076

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-10(15)12-6-2-3-7-13(12)16-11-5-4-8-14-9-11;/h2-3,6-7,11,14H,4-5,8-9H2,1H3;1H
InChIKey
QCWYDHZFBSVXTG-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccccc1OC1CCCNC1.Cl
Isomeric Smiles
c1(c(OC2CNCCC2)cccc1)C(=O)C.Cl
Calculated Properties
JChem
Acid pKa
15.618116
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.6660128
LogD (pH = 7.4)
-0.43124065
Log P
1.4743832
Molar Refractivity
62.8596
Polarizability
24.745409
Polar Surface Area
38.33
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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