Molecule

ID:72299

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂ClNO₂
Molecular Mass
189.63938
Exact Mass
189.05565631
Charge
0
InChI
InChI=1S/C8H11NO2.ClH/c10-8(11)6-3-5-1-2-7(6)9-4-5;/h1-2,5-7,9H,3-4H2,(H,10,11);1H
InChIKey
OCGLZOSLIUUWBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CC2CNC1C=C2.Cl
Isomeric Smiles
C1(C2C=CC(C1)CN2)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.6487525
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.2502546
LogD (pH = 7.4)
-2.2470376
Log P
-2.2460637
Molar Refractivity
40.8951
Polarizability
15.820687
Polar Surface Area
49.33
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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