Molecule

ID:85200

General Information
Structure
MolImage
Molecular Formula
C₄H₁₂Cl₂N₂O₂
Molecular Mass
191.05628
Exact Mass
190.02758299
Charge
0
InChI
InChI=1S/C4H10N2O2.2ClH/c5-2-1-3(6)4(7)8;;/h3H,1-2,5-6H2,(H,7,8);2*1H
InChIKey
CKAAWCHIBBNLOJ-UHFFFAOYSA-N
Canonic Smiles
NCCC(C(=O)O)N.Cl.Cl
Isomeric Smiles
NCCC(N)C(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
2.5466044
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-6.5032206
LogD (pH = 7.4)
-4.8438435
Log P
-4.025544
Molar Refractivity
28.5639
Polarizability
11.706662
Polar Surface Area
89.34
Rotatable Bonds
3
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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