Molecule

ID:79151

General Information
Structure
Molecular Formula
C₉H₈ClNO₆
Molecular Mass
261.61592
Exact Mass
261.00401466
Charge
0
InChI
InChI=1S/C9H8ClNO6/c1-16-7-4(10)3-5(11(14)15)8(17-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
InChIKey
DQYMZXRGXUJHLS-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc(c(c1C(=O)O)OC)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(c(c1OC)C(=O)O)OC)Cl)[O-]
Calculated Properties
JChem
Acid pKa
2.5957696
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.9528867
LogD (pH = 7.4)
-1.6474828
Log P
1.8595151
Molar Refractivity
57.3659
Polarizability
21.787853
Polar Surface Area
98.9
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