Molecule

ID:85741

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁NOS
Molecular Mass
253.31894
Exact Mass
253.05613498
Charge
0
InChI
InChI=1S/C15H11NOS/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H,16,18)
InChIKey
NYQSTRUSYDZNHC-UHFFFAOYSA-N
Canonic Smiles
Sc1nc(c(o1)c1ccccc1)c1ccccc1
Isomeric Smiles
n1c(S)oc(c1c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.7780538
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.290699
LogD (pH = 7.4)
4.1477556
Log P
4.2928967
Molar Refractivity
74.0284
Polarizability
31.434477
Polar Surface Area
26.03
Rotatable Bonds
2
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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