Molecule

ID:46880

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄Cl₃NO
Molecular Mass
318.62606
Exact Mass
317.01409711
Charge
0
InChI
InChI=1S/C14H13Cl2NO.ClH/c15-12-7-13(16)14(18-9-5-6-17-8-9)11-4-2-1-3-10(11)12;/h1-4,7,9,17H,5-6,8H2;1H
InChIKey
XYCVODGZDUIHDO-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c2c(c1OC1CNCC1)cccc2.Cl
Isomeric Smiles
c1(c2c(c(cc1Cl)Cl)cccc2)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.36840066
LogD (pH = 7.4)
0.899134
Log P
3.596939
Molar Refractivity
73.872
Polarizability
30.42675
Polar Surface Area
21.26
Rotatable Bonds
2
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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