Molecule

ID:45294

General Information
Structure
Molecular Formula
C₁₃H₂₂ClNO₂
Molecular Mass
259.77228
Exact Mass
259.13390663
Charge
0
InChI
InChI=1S/C13H21NO2.ClH/c1-10(2)6-7-16-12-5-4-11(9-14)8-13(12)15-3;/h4-5,8,10H,6-7,9,14H2,1-3H3;1H
InChIKey
DVUPAEMHBOHBBA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)ccc1OCCC(C)C.Cl
Isomeric Smiles
c1(c(ccc(c1)CN)OCCC(C)C)OC.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.585724
LogD (pH = 7.4)
0.40967178
Log P
2.39459
Molar Refractivity
65.88
Polarizability
26.100405
Polar Surface Area
44.48
Rotatable Bonds
6
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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