Molecule

ID:89247

General Information
Structure
MolImage
Molecular Formula
C₅H₃Cl₂NO
Molecular Mass
163.98942
Exact Mass
162.95916908
Charge
0
InChI
InChI=1S/C5H3Cl2NO/c6-3-1-4(7)5(9)8-2-3/h1-2H,(H,8,9)
InChIKey
ZICOPWJJZSJEDL-UHFFFAOYSA-N
Canonic Smiles
Clc1cnc(c(c1)Cl)O
Isomeric Smiles
n1c(c(cc(c1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
9.404319
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2545016
LogD (pH = 7.4)
2.2503343
Log P
2.254555
Molar Refractivity
35.8051
Polarizability
13.957788
Polar Surface Area
33.12
Rotatable Bonds
0
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