Molecule

ID:115734

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃O₃S
Molecular Mass
297.71752
Exact Mass
296.99748981
Charge
0
InChI
InChI=1S/C11H8ClN3O3S/c12-6-1-3-7(4-2-6)13-10(18)15-11-14-8(5-19-11)9(16)17/h1-5H,(H,16,17)(H2,13,14,15,18)
InChIKey
YPGZIXVYVRXHGR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)C(=O)O)Nc1ccc(cc1)Cl
Isomeric Smiles
c1(nc(NC(=O)Nc2ccc(Cl)cc2)sc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1602967
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.7946632
LogD (pH = 7.4)
-0.34378442
Log P
3.109176
Molar Refractivity
72.4235
Polarizability
26.299124
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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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