Molecule

ID:43781

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O₃
Molecular Mass
212.5899
Exact Mass
211.99886971
Charge
0
InChI
InChI=1S/C8H5ClN2O3/c9-4-1-2-6-5(3-4)10-7(11-13)8(12)14-6/h1-3,13H,(H,10,11)
InChIKey
MPIZHPMSDOKGFM-UHFFFAOYSA-N
Canonic Smiles
O/N=c\1/[nH]c2cc(Cl)ccc2oc1=O
Isomeric Smiles
c\1(=N\O)/[nH]c2c(oc1=O)ccc(c2)Cl
Calculated Properties
JChem
Acid pKa
6.983412
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4173692
LogD (pH = 7.4)
0.8786267
Log P
1.4313482
Molar Refractivity
49.8311
Polarizability
18.603186
Polar Surface Area
70.92
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
暂无数据
点击上传数据
References
Bioactivity
Navigation