Molecule
ID:116225
General Information
Molecular Formula
C₁₇H₁₇N₃O₂S₂
Molecular Mass
359.46578
Exact Mass
359.0762188
Charge
0
InChI
InChI=1S/C17H17N3O2S2/c1-2-22-17(21)20-8-7-10-13(9-20)23-15(18)14(10)16-19-11-5-3-4-6-12(11)24-16/h3-6H,2,7-9,18H2,1H3
InChIKey
FFXAIVQIXUTSDE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)N1CCc2c(C1)sc(c2c1nc2c(s1)cccc2)N
Isomeric Smiles
c1(c2nc3c(s2)cccc3)c(sc2c1CCN(C(=O)OCC)C2)N
Calculated Properties
JChem
Acid pKa
19.385485
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5723903
LogD (pH = 7.4)
3.5724711
Log P
3.572472
Molar Refractivity
105.4762
Polarizability
37.917797
Polar Surface Area
68.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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