Molecule

ID:77785

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂NO
Molecular Mass
206.06916
Exact Mass
205.00611927
Charge
0
InChI
InChI=1S/C8H8ClNO.ClH/c9-5-8(11)6-3-1-2-4-7(6)10;/h1-4H,5,10H2;1H
InChIKey
KVASSYXMKWZHCM-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccccc1N.Cl
Isomeric Smiles
O=C(c1c(cccc1)N)CCl.Cl
Calculated Properties
JChem
Acid pKa
15.5298395
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8890718
LogD (pH = 7.4)
1.8893082
Log P
1.8893112
Molar Refractivity
45.9144
Polarizability
17.036823
Polar Surface Area
43.09
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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