Molecule

ID:114285

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃OS
Molecular Mass
259.32682
Exact Mass
259.07793305
Charge
0
InChI
InChI=1S/C13H13N3OS/c1-8-7-18-13-15-11(6-16(8)13)9-3-4-12(17-2)10(14)5-9/h3-7H,14H2,1-2H3
InChIKey
IFULOEARQTUTRV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)c1cn2c(n1)scc2C
Isomeric Smiles
c12n(cc(n1)c1cc(c(cc1)OC)N)c(cs2)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8900363
LogD (pH = 7.4)
1.9059933
Log P
1.9062
Molar Refractivity
84.5899
Polarizability
28.333872
Polar Surface Area
52.55
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
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References
Bioactivity
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