Molecule

ID:45676

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃Cl₄NO₂
Molecular Mass
297.00632
Exact Mass
294.97003938
Charge
0
InChI
InChI=1S/C8H12Cl3NO2.ClH/c9-8(10,11)7(13)14-5-6-2-1-3-12-4-6;/h6,12H,1-5H2;1H
InChIKey
XMCXEQJUPXMJFW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)OCC1CCCNC1.Cl
Isomeric Smiles
C(C(=O)OCC1CNCCC1)(Cl)(Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.4083546
LogD (pH = 7.4)
-0.89283085
Log P
1.8208524
Molar Refractivity
57.803
Polarizability
22.758991
Polar Surface Area
38.33
Rotatable Bonds
4
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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