Molecule

ID:46468

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇Cl₄NO
Molecular Mass
345.09218
Exact Mass
343.00642489
Charge
0
InChI
InChI=1S/C13H16Cl3NO.ClH/c14-10-6-12(16)13(7-11(10)15)18-5-3-9-2-1-4-17-8-9;/h6-7,9,17H,1-5,8H2;1H
InChIKey
CQYAEBHUSVWKHE-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(cc1OCCC1CCCNC1)Cl.Cl
Isomeric Smiles
c1c(c(cc(c1Cl)OCCC1CNCCC1)Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.942314
LogD (pH = 7.4)
1.3183641
Log P
4.176636
Molar Refractivity
76.511
Polarizability
30.390009
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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