Molecule

ID:71902

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS₂
Molecular Mass
265.35454
Exact Mass
265.03435399
Charge
0
InChI
InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)10-14-9(6-16-10)17-11(12)13-14/h2-6,10H,1H3,(H2,12,13)
InChIKey
CELIETNKTMTZEP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1SC=c2n1nc(s2)N
Isomeric Smiles
s1c(nn2c1=CSC2c1ccc(cc1)OC)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9057338
LogD (pH = 7.4)
2.3006396
Log P
2.3089771
Molar Refractivity
81.4493
Polarizability
27.68634
Polar Surface Area
50.85
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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