Molecule
ID:71707
General Information
Molecular Formula
C₁₀H₁₆N₂O₃S
Molecular Mass
244.31064
Exact Mass
244.08816338
Charge
0
InChI
InChI=1S/C10H16N2O3S/c13-8-7-16-10(12-8)11-6-4-2-1-3-5-9(14)15/h1-7H2,(H,14,15)(H,11,12,13)
InChIKey
GHJGTYBLEYMSJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCCCNC1=NC(=O)CS1
Isomeric Smiles
S1CC(=O)N=C1NCCCCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.375717
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6278613
LogD (pH = 7.4)
-4.039708
Log P
0.9549332
Molar Refractivity
61.6354
Polarizability
24.03398
Polar Surface Area
78.76
Rotatable Bonds
7
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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