Molecule

ID:120278

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₃NO₂S
Molecular Mass
257.39222
Exact Mass
257.14494998
Charge
0
InChI
InChI=1S/C13H23NO2S/c15-13(16)6-9-17-10-11-4-3-8-14-7-2-1-5-12(11)14/h11-12H,1-10H2,(H,15,16)/t11-,12+/m0/s1
InChIKey
NDUMFIPKYPSYLO-NWDGAFQWSA-N
Canonic Smiles
OC(=O)CCSC[C@@H]1CCCN2[C@@H]1CCCC2
Isomeric Smiles
N12[C@@H]([C@H](CSCCC(=O)O)CCC1)CCCC2
Calculated Properties
JChem
Acid pKa
4.412965
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.58689934
LogD (pH = 7.4)
-0.56218994
Log P
-0.56085074
Molar Refractivity
71.7566
Polarizability
28.316282
Polar Surface Area
40.54
Rotatable Bonds
5
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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