Molecule

ID:37785

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S
Molecular Mass
291.32562
Exact Mass
291.06776229
Charge
0
InChI
InChI=1S/C13H13N3O3S/c1-8-4-2-3-5-9(8)14-12(19)13-16-15-10(20-13)6-7-11(17)18/h2-5H,6-7H2,1H3,(H,14,19)(H,17,18)
InChIKey
AMVBJNASGDTSAP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nnc(s1)C(=O)Nc1ccccc1C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccccc1C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2030497
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.59541214
LogD (pH = 7.4)
-1.7687378
Log P
1.6790705
Molar Refractivity
76.7751
Polarizability
27.785473
Polar Surface Area
92.18
Rotatable Bonds
5
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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