Molecule

ID:61885

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClN₂O₅
Molecular Mass
246.60458
Exact Mass
246.00434901
Charge
0
InChI
InChI=1S/C8H7ClN2O5/c1-2-16-8(13)4-3-10-7(12)6(5(4)9)11(14)15/h3H,2H2,1H3,(H,10,12)
InChIKey
FETZVQJUBMRFJE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c(=O)c(c1Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(c[nH]c1=O)C(=O)OCC)Cl)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.9707365
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.44476005
LogD (pH = 7.4)
0.006949022
Log P
0.4575358
Molar Refractivity
54.5721
Polarizability
20.318161
Polar Surface Area
101.22
Rotatable Bonds
4
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