Molecule
ID:36922
General Information
Molecular Formula
C₁₆H₂₀N₂O₃S
Molecular Mass
320.4066
Exact Mass
320.11946351
Charge
0
InChI
InChI=1S/C16H20N2O3S/c1-3-8-21-16(20)14-11-5-4-10(2)9-12(11)22-15(14)18-13(19)6-7-17/h10H,3-6,8-9H2,1-2H3,(H,18,19)
InChIKey
UYNDDSASGTUTGK-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(NC(=O)CC#N)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(CC(C)CC2)s1)C(=O)OCCC)NC(=O)CC#N
Calculated Properties
JChem
Acid pKa
10.043625
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5120797
LogD (pH = 7.4)
4.511155
Log P
4.5120916
Molar Refractivity
85.7769
Polarizability
32.054996
Polar Surface Area
79.19
Rotatable Bonds
6
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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