Molecule

ID:68980

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀ClNO₂
Molecular Mass
187.6235
Exact Mass
187.04000625
Charge
0
InChI
InChI=1S/C8H9NO2.ClH/c9-5-6-2-1-3-7(4-6)8(10)11;/h1-4H,5,9H2,(H,10,11);1H
InChIKey
SJCCOASSOPUHEN-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)C(=O)O.Cl
Isomeric Smiles
C(=O)(c1cc(ccc1)CN)O.Cl
Calculated Properties
JChem
Acid pKa
3.7780583
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5125277
LogD (pH = 7.4)
-1.509038
Log P
-1.5072261
Molar Refractivity
41.7876
Polarizability
16.016212
Polar Surface Area
63.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation