Molecule

ID:116298

General Information
Structure
Molecular Formula
C₁₅H₁₃ClN₂S
Molecular Mass
288.79512
Exact Mass
288.04879711
Charge
0
InChI
InChI=1S/C15H13ClN2S/c1-10-7-8-12(16)14-13(10)18-15(19-14)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
InChIKey
IUUHAXNPMMUPBF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c2c1nc(s2)NCc1ccccc1)Cl
Isomeric Smiles
c12c(nc(s1)NCc1ccccc1)c(ccc2Cl)C
Calculated Properties
JChem
Acid pKa
14.89728
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1088915
LogD (pH = 7.4)
5.1123943
Log P
5.112439
Molar Refractivity
81.2544
Polarizability
31.832077
Polar Surface Area
24.92
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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