Molecule

ID:113078

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂Cl₃N
Molecular Mass
240.55728
Exact Mass
239.00353243
Charge
0
InChI
InChI=1S/C9H11Cl2N.ClH/c1-2-9(12)6-3-4-7(10)8(11)5-6;/h3-5,9H,2,12H2,1H3;1H
InChIKey
FEEGTQCAUBOZDI-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Cl)Cl)N.Cl
Isomeric Smiles
c1(cc(ccc1Cl)C(N)CC)Cl.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.24759786
LogD (pH = 7.4)
1.0899342
Log P
3.246201
Molar Refractivity
53.0838
Polarizability
21.136307
Polar Surface Area
26.02
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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