Molecule

ID:76264

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₃NO
Molecular Mass
242.5301
Exact Mass
240.98279699
Charge
0
InChI
InChI=1S/C8H9Cl2NO.ClH/c9-6-1-5(8(12)4-11)2-7(10)3-6;/h1-3,8,12H,4,11H2;1H
InChIKey
IIHMBOKXLHLKCM-UHFFFAOYSA-N
Canonic Smiles
NCC(c1cc(Cl)cc(c1)Cl)O.Cl
Isomeric Smiles
Clc1cc(cc(c1)C(O)CN)Cl.Cl
Calculated Properties
JChem
Acid pKa
13.954906
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.2484335
LogD (pH = 7.4)
0.004542565
Log P
1.6767687
Molar Refractivity
50.1035
Polarizability
19.92472
Polar Surface Area
46.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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