Molecule

ID:132329

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉Cl₃N₂O
Molecular Mass
313.65106
Exact Mass
312.05629628
Charge
0
InChI
InChI=1S/C12H18Cl2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
InChIKey
OPXKTCUYRHXSBK-UHFFFAOYSA-N
Canonic Smiles
OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C.Cl
Isomeric Smiles
CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)Cl)O.Cl
Calculated Properties
JChem
Acid pKa
14.0623045
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.854669
LogD (pH = 7.4)
0.1435546
Log P
2.3343828
Molar Refractivity
73.3841
Polarizability
28.41921
Polar Surface Area
58.28
Rotatable Bonds
4
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
No Data Available
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Molecule Details
References
Bioactivity
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