Molecule

ID:46473

General Information
Structure
Molecular Formula
C₁₃H₁₈Cl₃NO
Molecular Mass
310.64712
Exact Mass
309.04539724
Charge
0
InChI
InChI=1S/C13H17Cl2NO.ClH/c14-10-4-5-12(15)13(9-10)17-8-6-11-3-1-2-7-16-11;/h4-5,9,11,16H,1-3,6-8H2;1H
InChIKey
GDKPGSMIPQHVME-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)OCCC1CCCCN1)Cl.Cl
Isomeric Smiles
c1(cc(ccc1Cl)Cl)OCCC1NCCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.40381873
LogD (pH = 7.4)
0.9967215
Log P
3.6293535
Molar Refractivity
71.5328
Polarizability
28.452785
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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