Molecule

ID:35611

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₅S
Molecular Mass
382.47444
Exact Mass
382.15624294
Charge
0
InChI
InChI=1S/C18H26N2O5S/c1-23-14-8-12(9-15(24-2)17(14)25-3)11-20(13-6-4-5-7-13)18(26)19-10-16(21)22/h8-9,13H,4-7,10-11H2,1-3H3,(H,19,26)(H,21,22)
InChIKey
IPIKQOUHVNUUBC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(c1OC)OC
Isomeric Smiles
C(=S)(N(Cc1cc(c(c(c1)OC)OC)OC)C1CCCC1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
3.6063912
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3920101
LogD (pH = 7.4)
-1.0595976
Log P
2.2812085
Molar Refractivity
102.3236
Polarizability
39.973267
Polar Surface Area
80.26
Rotatable Bonds
8
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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