Molecule

ID:81663

General Information
Structure
Molecular Formula
C₁₇H₁₅N₃O₃S₂
Molecular Mass
373.4493
Exact Mass
373.05548336
Charge
0
InChI
InChI=1S/C17H15N3O3S2/c1-3-23-17(22)15(21)20-11-6-4-5-7-12(11)25-16-14-13(18-9-19-16)10(2)8-24-14/h4-9H,3H2,1-2H3,(H,20,21)
InChIKey
GLLXUIYMICWULS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1ccccc1Sc1ncnc2c1scc2C
Isomeric Smiles
s1c2c(ncnc2Sc2c(cccc2)NC(=O)C(=O)OCC)c(c1)C
Calculated Properties
JChem
Acid pKa
10.166414
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.541565
LogD (pH = 7.4)
4.5408726
Log P
4.541579
Molar Refractivity
99.9048
Polarizability
38.46983
Polar Surface Area
81.18
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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