Molecule

ID:55169

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁ClN₂O₂
Molecular Mass
190.62744
Exact Mass
190.05090528
Charge
0
InChI
InChI=1S/C7H10N2O2.ClH/c1-9-7(10)6-3-2-5(4-8)11-6;/h2-3H,4,8H2,1H3,(H,9,10);1H
InChIKey
DHIJVEWUBKSPLZ-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(o1)CN.Cl
Isomeric Smiles
o1c(ccc1C(=O)NC)CN.Cl
Calculated Properties
JChem
Acid pKa
13.808259
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9758368
LogD (pH = 7.4)
-1.3115461
Log P
-0.8464216
Molar Refractivity
40.7749
Polarizability
15.2780695
Polar Surface Area
68.26
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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