Molecule

ID:82299

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂Cl₂N₂O₄
Molecular Mass
331.15138
Exact Mass
330.01741223
Charge
0
InChI
InChI=1S/C13H12Cl2N2O4/c14-10(12(15)13(20)21)7-16-17-11(19)6-3-8-1-4-9(18)5-2-8/h1-2,4-5,7,18H,3,6H2,(H,17,19)(H,20,21)
InChIKey
OXJMSUSKVGDOBZ-UHFFFAOYSA-N
Canonic Smiles
O=C(CCc1ccc(cc1)O)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
Isomeric Smiles
N(=C\C(=C(\C(=O)O)/Cl)\Cl)/NC(=O)CCc1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.3354743
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.17228907
LogD (pH = 7.4)
-1.4448113
Log P
1.9769293
Molar Refractivity
79.491
Polarizability
29.91094
Polar Surface Area
98.99
Rotatable Bonds
6
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