Molecule

ID:65541

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClNO₄
Molecular Mass
215.59054
Exact Mass
214.99853536
Charge
0
InChI
InChI=1S/C8H6ClNO4/c9-4-3-5-7(14-2-1-13-5)10-6(4)8(11)12/h3H,1-2H2,(H,11,12)
InChIKey
HVTIGUBVZZWQGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2OCCOc2cc1Cl
Isomeric Smiles
c1(c(nc2c(c1)OCCO2)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.3195827
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.65650034
LogD (pH = 7.4)
-1.9118979
Log P
1.5106413
Molar Refractivity
46.861
Polarizability
18.220175
Polar Surface Area
68.65
Rotatable Bonds
1
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