Molecule

ID:53370

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₃O₄S
Molecular Mass
371.41028
Exact Mass
371.09397704
Charge
0
InChI
InChI=1S/C18H17N3O4S/c1-3-25-17(24)13-14(22)12-9-19-18(26-2)20-15(12)21(16(13)23)10-11-7-5-4-6-8-11/h4-9,22H,3,10H2,1-2H3
InChIKey
OOFVXQPUOCGAJP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cnc(nc2n(c1=O)Cc1ccccc1)SC
Isomeric Smiles
n1c(nc2c(c1)c(O)c(c(=O)n2Cc1ccccc1)C(=O)OCC)SC
Calculated Properties
JChem
Acid pKa
4.1485744
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3751721
LogD (pH = 7.4)
0.042469576
Log P
2.7333634
Molar Refractivity
100.1747
Polarizability
37.65631
Polar Surface Area
92.62
Rotatable Bonds
6
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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