Molecule

ID:33667

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂S
Molecular Mass
264.30358
Exact Mass
264.06809664
Charge
0
InChI
InChI=1S/C11H12N4O2S/c1-17-10-3-2-8(5-16)4-9(10)6-18-11-14-13-7-15(11)12/h2-5,7H,6,12H2,1H3
InChIKey
GHYIUTXEKITELR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1CSc1nncn1N)C=O
Isomeric Smiles
c1(n(cnn1)N)SCc1c(ccc(c1)C=O)OC
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.4166582
LogD (pH = 7.4)
0.41671774
Log P
0.41671848
Molar Refractivity
75.065
Polarizability
26.35212
Polar Surface Area
83.03
Rotatable Bonds
5
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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