Molecule

ID:42524

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
InChIKey
FLLVVAHFEBGZKD-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(CC#N)Nc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
9.052731
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7650567
LogD (pH = 7.4)
1.7556317
Log P
1.7651782
Molar Refractivity
51.0492
Polarizability
18.792429
Polar Surface Area
52.89
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