Molecule

ID:123978

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀Cl₂N₂O
Molecular Mass
221.0838
Exact Mass
220.01701831
Charge
0
InChI
InChI=1S/C8H9ClN2O.ClH/c9-6-2-1-3-7(4-6)11-8(12)5-10;/h1-4H,5,10H2,(H,11,12);1H
InChIKey
PPABMBFHNRAADG-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)Nc1cccc(c1)Cl.Cl
Isomeric Smiles
C(=O)(Nc1cc(Cl)ccc1)CN.Cl
Calculated Properties
JChem
Acid pKa
13.2237015
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4821858
LogD (pH = 7.4)
0.21221468
Log P
0.890871
Molar Refractivity
49.0855
Polarizability
18.614534
Polar Surface Area
55.12
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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