Molecule

ID:35156

General Information
Structure
MolImage
Molecular Formula
C₉H₉ClN₂O₄
Molecular Mass
244.63176
Exact Mass
244.02508446
Charge
0
InChI
InChI=1S/C9H9ClN2O4/c10-6-2-1-5(3-8(6)12(15)16)7(11)4-9(13)14/h1-3,7H,4,11H2,(H,13,14)
InChIKey
FWKPRIDXTRTCLJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(c1ccc(c(c1)[N+](=O)[O-])Cl)N
Isomeric Smiles
[N+](=O)(c1cc(C(CC(=O)O)N)ccc1Cl)[O-]
Calculated Properties
JChem
Acid pKa
2.5594525
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.8452158
LogD (pH = 7.4)
-0.8482642
Log P
-0.845029
Molar Refractivity
57.1151
Polarizability
21.822428
Polar Surface Area
109.14
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