Molecule

ID:56697

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClNO₄
Molecular Mass
229.61712
Exact Mass
229.01418542
Charge
0
InChI
InChI=1S/C9H8ClNO4/c1-6(9(10)12)15-8-5-3-2-4-7(8)11(13)14/h2-6H,1H3
InChIKey
LUSJVEATDQEPDS-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C(Oc1ccccc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1c(OC(C(=O)Cl)C)cccc1)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.335636
LogD (pH = 7.4)
2.335636
Log P
2.335636
Molar Refractivity
54.2829
Polarizability
20.483511
Polar Surface Area
72.12
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