Molecule

ID:37730

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄S
Molecular Mass
307.32502
Exact Mass
307.06267691
Charge
0
InChI
InChI=1S/C13H13N3O4S/c1-20-9-4-2-3-8(7-9)14-12(19)13-16-15-10(21-13)5-6-11(17)18/h2-4,7H,5-6H2,1H3,(H,14,19)(H,17,18)
InChIKey
WWQUZTZUNMXSCY-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)NC(=O)c1nnc(s1)CCC(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1cccc(c1)OC)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.1615398
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.3055017
LogD (pH = 7.4)
-2.4536994
Log P
1.0079778
Molar Refractivity
78.1971
Polarizability
28.58952
Polar Surface Area
101.41
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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