Molecule

ID:124328

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁ClN₂O₄
Molecular Mass
282.67974
Exact Mass
282.04073452
Charge
0
InChI
InChI=1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(17)9(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)
InChIKey
SPJLANAYHGFDJS-UHFFFAOYSA-N
Canonic Smiles
OCCc1c([nH]n(c1=O)c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
c1(c(c(=O)n([nH]1)c1ccc(cc1)Cl)CCO)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8336756
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.332034
LogD (pH = 7.4)
-1.4424509
Log P
0.7099168
Molar Refractivity
79.3128
Polarizability
25.888285
Polar Surface Area
89.87
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