Molecule

ID:81037

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Cl₅N₄O₃
Molecular Mass
434.48986
Exact Mass
431.91172857
Charge
0
InChI
InChI=1S/C12H9Cl5N4O3/c13-7-2-1-6(8(14)3-7)4-18-24-5-9(22)20-21-12(23)19-11(17)10(15)16/h1-4H,5H2,(H,20,22)(H2,19,21,23)
InChIKey
ISIBLGLURKRRBX-UHFFFAOYSA-N
Canonic Smiles
O=C(NNC(=O)NC(=C(Cl)Cl)Cl)CO/N=C/c1ccc(cc1Cl)Cl
Isomeric Smiles
N(C(=C(Cl)Cl)Cl)C(=O)NNC(=O)CO/N=C/c1c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
5.5380116
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.0789058
LogD (pH = 7.4)
2.0267406
Log P
3.3234138
Molar Refractivity
113.8437
Polarizability
35.872597
Polar Surface Area
91.82
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