Molecule

ID:36815

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₄S
Molecular Mass
309.3409
Exact Mass
309.07832698
Charge
0
InChI
InChI=1S/C13H15N3O4S/c1-7-9(13(19)20-4)11(15-8(17)5-6-14)21-10(7)12(18)16(2)3/h5H2,1-4H3,(H,15,17)
InChIKey
UBAQWQYIGCRMGF-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1sc(c(c1C(=O)OC)C)C(=O)N(C)C
Isomeric Smiles
c1(c(c(c(NC(=O)CC#N)s1)C(=O)OC)C)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
9.779142
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7048799
LogD (pH = 7.4)
1.7031816
Log P
1.7049016
Molar Refractivity
78.2325
Polarizability
28.478863
Polar Surface Area
99.5
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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