Molecule

ID:116200

General Information
Structure
Molecular Formula
C₉H₇ClN₂O₂S
Molecular Mass
242.68208
Exact Mass
241.99167615
Charge
0
InChI
InChI=1S/C9H7ClN2O2S/c10-6-1-3-7(4-2-6)13-5-8-11-12-9(15)14-8/h1-4H,5H2,(H,12,15)
InChIKey
PDXDDOYYKNFNDC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)OCc1nnc(o1)S
Isomeric Smiles
o1c(nnc1COc1ccc(Cl)cc1)S
Calculated Properties
JChem
Acid pKa
6.2694364
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.910712
LogD (pH = 7.4)
0.9924567
Log P
1.9761558
Molar Refractivity
59.6743
Polarizability
22.577915
Polar Surface Area
48.15
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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