Molecule

ID:33399

General Information
Structure
Molecular Formula
C₇H₄ClNOS
Molecular Mass
185.63076
Exact Mass
184.97021243
Charge
0
InChI
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChIKey
BOBIZYYFYLLRAH-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)nc(o2)S
Isomeric Smiles
n1c(oc2c1cc(cc2)Cl)S
Calculated Properties
JChem
Acid pKa
6.5684433
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.6671576
LogD (pH = 7.4)
1.908498
Log P
2.7013674
Molar Refractivity
45.011
Polarizability
18.772903
Polar Surface Area
26.03
Rotatable Bonds
0
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
No Data Available
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Molecule Details
References
Bioactivity
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