Molecule

ID:77649

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c20-15-17-16-11-18(15)13-6-8-14(9-7-13)19-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,17,20)
InChIKey
UQYPEQICHUHUQM-UHFFFAOYSA-N
Canonic Smiles
Sc1nncn1c1ccc(cc1)OCc1ccccc1
Isomeric Smiles
n1c(n(c2ccc(cc2)OCc2ccccc2)cn1)S
Calculated Properties
JChem
Acid pKa
7.530582
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4571085
LogD (pH = 7.4)
2.2294068
Log P
2.4611
Molar Refractivity
92.7815
Polarizability
31.714739
Polar Surface Area
39.94
Rotatable Bonds
4
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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