Molecule

ID:42295

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃S
Molecular Mass
265.33294
Exact Mass
265.06736837
Charge
0
InChI
InChI=1S/C15H11N3S/c1-2-4-14-12(3-1)17-13-9-10(5-6-15(13)19-14)11-7-8-16-18-11/h1-9,17H,(H,16,18)
InChIKey
FNWWCIGZVBAOTH-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)Sc1c(N2)cc(cc1)c1cc[nH]n1
Isomeric Smiles
N1c2c(Sc3c1cccc3)ccc(c1n[nH]cc1)c2
Calculated Properties
JChem
Acid pKa
14.805687
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.965768
LogD (pH = 7.4)
3.9659328
Log P
3.965935
Molar Refractivity
79.6219
Polarizability
31.176262
Polar Surface Area
40.71
Rotatable Bonds
1
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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