Molecule

ID:115723

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S
Molecular Mass
291.32562
Exact Mass
291.06776229
Charge
0
InChI
InChI=1S/C13H13N3O3S/c1-7-3-5-9(6-4-7)15-12(19)16-13-14-8(2)10(20-13)11(17)18/h3-6H,1-2H3,(H,17,18)(H2,14,15,16,19)
InChIKey
CYZKVPYVJQNDQR-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1sc(c(n1)C)C(=O)O)Nc1ccc(cc1)C
Isomeric Smiles
c1(sc(nc1C)NC(=O)Nc1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.053952
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.48333377
LogD (pH = 7.4)
-0.57196337
Log P
2.8965118
Molar Refractivity
77.4075
Polarizability
27.845522
Polar Surface Area
91.32
Rotatable Bonds
3
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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