Molecule

ID:115294

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄O₂S
Molecular Mass
300.33568
Exact Mass
300.06809664
Charge
0
InChI
InChI=1S/C14H12N4O2S/c1-8-4-13(15)18(17-8)14-16-10(6-21-14)9-2-3-11-12(5-9)20-7-19-11/h2-6H,7,15H2,1H3
InChIKey
WYBBLAOBMTVSLK-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1scc(n1)c1ccc2c(c1)OCO2
Isomeric Smiles
n1(c2nc(cs2)c2cc3c(OCO3)cc2)c(cc(n1)C)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4441044
LogD (pH = 7.4)
2.450075
Log P
2.4501514
Molar Refractivity
78.1777
Polarizability
30.838093
Polar Surface Area
75.19
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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