Molecule

ID:116413

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇N₃O₂S
Molecular Mass
303.37938
Exact Mass
303.1041478
Charge
0
InChI
InChI=1S/C15H17N3O2S/c1-3-20-14(19)11-9(2)18-13(21-15(16)17)12(11)10-7-5-4-6-8-10/h4-8,18H,3H2,1-2H3,(H3,16,17)
InChIKey
KDJFAUYXOQXGPO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)[nH]c(c1c1ccccc1)SC(=N)N
Isomeric Smiles
c1(c(c(c([nH]1)C)C(=O)OCC)c1ccccc1)SC(=N)N
Calculated Properties
JChem
Acid pKa
11.306764
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.7595356
LogD (pH = 7.4)
1.1247754
Log P
2.980331
Molar Refractivity
95.9764
Polarizability
33.777534
Polar Surface Area
91.96
Rotatable Bonds
6
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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