Molecule

ID:37035

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
S=c1oc(c([nH]1)c1ccccc1)c1ccccc1
Isomeric Smiles
o1c(=S)[nH]c(c1c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.502138
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.4847147
LogD (pH = 7.4)
3.455956
Log P
3.4850974
Molar Refractivity
77.7519
Polarizability
29.948565
Polar Surface Area
21.26
Rotatable Bonds
2
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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