Molecule

ID:45684

General Information
Structure
Molecular Formula
C₇H₁₂Cl₄N₂O
Molecular Mass
281.99498
Exact Mass
279.97037373
Charge
0
InChI
InChI=1S/C7H11Cl3N2O.ClH/c8-7(9,10)6(13)12-5-1-3-11-4-2-5;/h5,11H,1-4H2,(H,12,13);1H
InChIKey
JJTPGLWUIJPIRZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)NC1CCNCC1.Cl
Isomeric Smiles
C(C(=O)NC1CCNCC1)(Cl)(Cl)Cl.Cl
Calculated Properties
JChem
Acid pKa
6.2549386
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.3030517
LogD (pH = 7.4)
-0.5243532
Log P
-0.49260256
Molar Refractivity
55.0336
Polarizability
21.350729
Polar Surface Area
41.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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