Molecule

ID:76386

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₂NO
Molecular Mass
208.08504
Exact Mass
207.02176934
Charge
0
InChI
InChI=1S/C8H10ClNO.ClH/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-4,8,11H,5,10H2;1H
InChIKey
VYTIVJJQSYZVAZ-UHFFFAOYSA-N
Canonic Smiles
NCC(c1ccccc1Cl)O.Cl
Isomeric Smiles
Clc1c(cccc1)C(O)CN.Cl
Calculated Properties
JChem
Acid pKa
13.913064
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8458359
LogD (pH = 7.4)
-0.5719256
Log P
1.072724
Molar Refractivity
45.2987
Polarizability
18.02068
Polar Surface Area
46.25
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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