Molecule

ID:38232

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄S
Molecular Mass
307.32502
Exact Mass
307.06267691
Charge
0
InChI
InChI=1S/C13H13N3O4S/c1-7-8(2)21-13(14-7)15-12(20)9-3-4-10(17)16(5-9)6-11(18)19/h3-5H,6H2,1-2H3,(H,18,19)(H,14,15,20)
InChIKey
ADYRBDDTEOSLKU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cc(ccc1=O)C(=O)Nc1sc(c(n1)C)C
Isomeric Smiles
c1(nc(c(s1)C)C)NC(=O)c1cn(c(=O)cc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6285894
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1603268
LogD (pH = 7.4)
-2.6251202
Log P
0.7081508
Molar Refractivity
77.6326
Polarizability
28.255451
Polar Surface Area
99.6
Rotatable Bonds
4
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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