Molecule

ID:18130

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂NO
Molecular Mass
222.11162
Exact Mass
221.0374194
Charge
0
InChI
InChI=1S/C9H12ClNO.ClH/c1-2-6-12-9-7(10)4-3-5-8(9)11;/h3-5H,2,6,11H2,1H3;1H
InChIKey
XGHYCHDMKLRTEO-UHFFFAOYSA-N
Canonic Smiles
CCCOc1c(N)cccc1Cl.Cl
Isomeric Smiles
c1(c(N)cccc1Cl)OCCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4635823
LogD (pH = 7.4)
2.4699419
Log P
2.4700236
Molar Refractivity
51.299
Polarizability
19.557598
Polar Surface Area
35.25
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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