Molecule

ID:12967

General Information
Structure
Molecular Formula
C₁₃H₁₈ClNO₂
Molecular Mass
255.74052
Exact Mass
255.1026065
Charge
0
InChI
InChI=1S/C13H17NO2.ClH/c1-2-7-14-8-13-15-9-11-5-3-4-6-12(11)10-16-13;/h2-6,13-14H,1,7-10H2;1H
InChIKey
SCRBYBQAKGSBMG-UHFFFAOYSA-N
Canonic Smiles
C=CCNCC1OCc2c(CO1)cccc2.Cl
Isomeric Smiles
N(CC1OCc2c(CO1)cccc2)CC=C.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.44833797
LogD (pH = 7.4)
1.2626089
Log P
2.2459989
Molar Refractivity
63.8479
Polarizability
25.152418
Polar Surface Area
30.49
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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