Molecule

ID:37445

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H9ClN2O/c1-5-7(8)6(2)10(9-5)3-4-11/h4H,3H2,1-2H3
InChIKey
IQSPLNUXAFSYOZ-UHFFFAOYSA-N
Canonic Smiles
O=CCn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(nc(c(c1C)Cl)C)CC=O
Calculated Properties
JChem
Acid pKa
13.331929
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.6549817
LogD (pH = 7.4)
0.6554427
Log P
0.6554491
Molar Refractivity
54.6666
Polarizability
16.378057
Polar Surface Area
34.89
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
暂无数据
点击上传数据
References
Bioactivity
Navigation