Molecule

ID:24055

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃Cl₂NO
Molecular Mass
222.11162
Exact Mass
221.0374194
Charge
0
InChI
InChI=1S/C9H12ClNO.ClH/c1-7-6-8(12-5-4-11)2-3-9(7)10;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey
RVCHKQHEAVSFIQ-UHFFFAOYSA-N
Canonic Smiles
NCCOc1ccc(c(c1)C)Cl.Cl
Isomeric Smiles
c1(c(ccc(c1)OCCN)Cl)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8255411
LogD (pH = 7.4)
0.28009716
Log P
2.136057
Molar Refractivity
50.317
Polarizability
19.83367
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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