Molecule

ID:44556

General Information
Structure
Molecular Formula
C₁₀H₇ClN₂O₂S
Molecular Mass
254.69278
Exact Mass
253.99167615
Charge
0
InChI
InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKey
CKPFGKWKFOXQJJ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Nc1scc(n1)C(=O)O
Isomeric Smiles
c1(nc(sc1)Nc1ccc(Cl)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.925316
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8188857
LogD (pH = 7.4)
0.20148462
Log P
3.4036922
Molar Refractivity
60.9149
Polarizability
23.159832
Polar Surface Area
62.22
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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