Molecule
ID:88882
General Information
Molecular Formula
C₁₆H₂₄N₂O₄S
Molecular Mass
340.43776
Exact Mass
340.14567826
Charge
0
InChI
InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-8-5-7-17(9-10-18)13(14(19)20)12-6-4-11-23-12/h4,6,11,13H,5,7-10H2,1-3H3,(H,19,20)
InChIKey
UOTHVHCXBJCCAF-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
Isomeric Smiles
N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1cccs1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4789551
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39532825
LogD (pH = 7.4)
-0.4270454
Log P
-0.39511156
Molar Refractivity
87.9364
Polarizability
34.35653
Polar Surface Area
70.08
Rotatable Bonds
5
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
No Data Available
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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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