Molecule
ID:79317
General Information
Molecular Formula
C₁₆H₂₀N₄O₂S
Molecular Mass
332.4206
Exact Mass
332.1306969
Charge
0
InChI
InChI=1S/C16H20N4O2S/c1-18(14(21)11-23-15-9-5-6-10-20(15)22)16-12-7-3-4-8-13(12)17-19(16)2/h5-6,9-10H,3-4,7-8,11H2,1-2H3
InChIKey
SEMFPDJBPNGRMG-UHFFFAOYSA-N
Canonic Smiles
O=C(N(c1n(C)nc2c1CCCC2)C)CSc1cccc[n+]1[O-]
Isomeric Smiles
n1(c(c2c(n1)CCCC2)N(C(=O)CSc1[n+](cccc1)[O-])C)C
Calculated Properties
JChem
Acid pKa
14.458495
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.0384715
LogD (pH = 7.4)
1.0388454
Log P
1.0388502
Molar Refractivity
102.4118
Polarizability
34.350094
Polar Surface Area
63.59
Rotatable Bonds
4
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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