Molecule

ID:34080

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O
Molecular Mass
188.65462
Exact Mass
188.07164073
Charge
0
InChI
InChI=1S/C8H12N2O.ClH/c1-5-4-10-7(3-9)6(2)8(5)11;/h4H,3,9H2,1-2H3,(H,10,11);1H
InChIKey
DUUJVEUVWSGZQZ-UHFFFAOYSA-N
Canonic Smiles
Cc1c(CN)[nH]cc(c1=O)C.Cl
Isomeric Smiles
c1([nH]cc(c(=O)c1C)C)CN.Cl
Calculated Properties
JChem
Acid pKa
10.403857
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.7178872
LogD (pH = 7.4)
-1.2556561
Log P
-0.06784748
Molar Refractivity
45.3509
Polarizability
16.98697
Polar Surface Area
55.12
Rotatable Bonds
1
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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