Molecule

ID:116292

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClN₂S
Molecular Mass
274.76854
Exact Mass
274.03314704
Charge
0
InChI
InChI=1S/C14H11ClN2S/c15-11-7-4-8-12-13(11)17-14(18-12)16-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKey
OHZCOXMVVZSGOF-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc2c1nc(s2)NCc1ccccc1
Isomeric Smiles
n1c(sc2c1c(Cl)ccc2)NCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.541981
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.598579
LogD (pH = 7.4)
4.599012
Log P
4.5990176
Molar Refractivity
76.2132
Polarizability
30.074385
Polar Surface Area
24.92
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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