Molecule

ID:30568

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂NO
Molecular Mass
222.11162
Exact Mass
221.0374194
Charge
0
InChI
InChI=1S/C9H12ClNO.ClH/c10-8-4-2-1-3-7(8)9(11)5-6-12;/h1-4,9,12H,5-6,11H2;1H
InChIKey
XGLJSSPZXOXGAA-UHFFFAOYSA-N
Canonic Smiles
OCCC(c1ccccc1Cl)N.Cl
Isomeric Smiles
c1(c(Cl)cccc1)C(N)CCO.Cl
Calculated Properties
JChem
Acid pKa
15.912883
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8000774
LogD (pH = 7.4)
-0.57274854
Log P
1.1326838
Molar Refractivity
50.1641
Polarizability
19.860003
Polar Surface Area
46.25
Rotatable Bonds
3
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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