Molecule

ID:79488

General Information
Structure
Molecular Formula
C₉H₈ClNO₅
Molecular Mass
245.61652
Exact Mass
245.00910004
Charge
0
InChI
InChI=1S/C9H8ClNO5/c1-15-7-3-6(11(13)14)5(4-12)8(10)9(7)16-2/h3-4H,1-2H3
InChIKey
ADCFAHQRUIOIOM-UHFFFAOYSA-N
Canonic Smiles
COc1cc([N+](=O)[O-])c(c(c1OC)Cl)C=O
Isomeric Smiles
[N+](=O)(c1cc(c(c(c1C=O)Cl)OC)OC)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.9144346
LogD (pH = 7.4)
1.9144346
Log P
1.9144346
Molar Refractivity
57.6979
Polarizability
21.263561
Polar Surface Area
81.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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