Molecule

ID:115725

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClN₃O₃S
Molecular Mass
311.7441
Exact Mass
311.01313988
Charge
0
InChI
InChI=1S/C12H10ClN3O3S/c1-6-9(10(17)18)20-12(14-6)16-11(19)15-8-4-2-3-7(13)5-8/h2-5H,1H3,(H,17,18)(H2,14,15,16,19)
InChIKey
OQFBNMQTIQOHON-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1nc(c(s1)C(=O)O)C)Nc1cccc(c1)Cl
Isomeric Smiles
c1(sc(nc1C)NC(=O)Nc1cc(Cl)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.053952
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.5739567
LogD (pH = 7.4)
-0.48136145
Log P
2.9871352
Molar Refractivity
77.1711
Polarizability
28.0441
Polar Surface Area
91.32
Rotatable Bonds
3
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