Molecule

ID:115358

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₄S
Molecular Mass
371.41028
Exact Mass
371.09397704
Charge
0
InChI
InChI=1S/C18H17N3O4S/c1-11-16-14(18(22)23)9-15(12-5-3-2-4-6-12)19-17(16)21(20-11)13-7-8-26(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,22,23)
InChIKey
SGLGEAIFKVQQQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)nn2C1CCS(=O)(=O)C1)c1ccccc1
Isomeric Smiles
c12n(nc(c1c(cc(n2)c1ccccc1)C(=O)O)C)C1CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
3.5176508
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.81108
LogD (pH = 7.4)
-2.2007487
Log P
1.0300415
Molar Refractivity
106.2477
Polarizability
38.944492
Polar Surface Area
102.15
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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