Molecule
ID:27409
General Information
Molecular Formula
C₁₇H₂₇N₃O₃S
Molecular Mass
353.47958
Exact Mass
353.17731274
Charge
0
InChI
InChI=1S/C17H27N3O3S/c1-10-11(2)13(4)16(14(5)12(10)3)24(22,23)20-8-6-15(7-9-20)17(21)19-18/h15H,6-9,18H2,1-5H3,(H,19,21)
InChIKey
MZOOTVOWWWJWGK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C1CCN(CC1)S(=O)(=O)c1c(C)c(C)c(c(c1C)C)C
Isomeric Smiles
S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)N1CCC(C(=O)NN)CC1
Calculated Properties
JChem
Acid pKa
12.161898
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5609133
LogD (pH = 7.4)
2.5633893
Log P
2.563428
Molar Refractivity
97.9035
Polarizability
37.400085
Polar Surface Area
92.5
Rotatable Bonds
2
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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