Molecule

ID:11102

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NO₅S
Molecular Mass
315.38524
Exact Mass
315.11404378
Charge
0
InChI
InChI=1S/C12H19NOS.C2H2O4/c1-10(9-14-2)13-8-11-4-6-12(15-3)7-5-11;3-1(4)2(5)6/h4-7,10,13H,8-9H2,1-3H3;(H,3,4)(H,5,6)
InChIKey
YOFTZWVIPGPJHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.COCC(NCc1ccc(cc1)SC)C
Isomeric Smiles
c1c(ccc(c1)CNC(COC)C)SC.O=C(O)C(=O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.55600256
LogD (pH = 7.4)
0.82933027
Log P
2.5294113
Molar Refractivity
67.5272
Polarizability
26.652525
Polar Surface Area
21.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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