Molecule

ID:63025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁ClN₂O
Molecular Mass
256.77164
Exact Mass
256.13424098
Charge
0
InChI
InChI=1S/C13H20N2O.ClH/c14-9-11-1-3-12(4-2-11)10-15-7-5-13(16)6-8-15;/h1-4,13,16H,5-10,14H2;1H
InChIKey
VWJMWVSVKKIPPF-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)CN1CCC(CC1)O.Cl
Isomeric Smiles
N1(Cc2ccc(cc2)CN)CCC(CC1)O.Cl
Calculated Properties
JChem
Acid pKa
15.1792555
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-5.611696
LogD (pH = 7.4)
-2.9506776
Log P
0.35847062
Molar Refractivity
66.7984
Polarizability
26.171816
Polar Surface Area
49.49
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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