Molecule

ID:46553

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈Cl₃NO
Molecular Mass
310.64712
Exact Mass
309.04539724
Charge
0
InChI
InChI=1S/C13H17Cl2NO.ClH/c14-12-5-4-11(9-13(12)15)17-8-6-10-3-1-2-7-16-10;/h4-5,9-10,16H,1-3,6-8H2;1H
InChIKey
QGWDPPCKUQBBQX-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1Cl)OCCC1CCCCN1.Cl
Isomeric Smiles
c1(cc(ccc1Cl)OCCC1NCCCC1)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4038187
LogD (pH = 7.4)
0.99672127
Log P
3.6293535
Molar Refractivity
71.5328
Polarizability
28.460613
Polar Surface Area
21.26
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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