Molecule

ID:61361

General Information
Structure
Molecular Formula
C₁₄H₁₁ClN₂S
Molecular Mass
274.76854
Exact Mass
274.03314704
Charge
0
InChI
InChI=1S/C14H11ClN2S/c15-10-5-7-11(8-6-10)18-9-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKey
AWQHGKQDMXEODE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)SCc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CSc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
11.579849
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8252063
LogD (pH = 7.4)
3.9757082
Log P
3.9780715
Molar Refractivity
76.6194
Polarizability
31.002794
Polar Surface Area
28.68
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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