Molecule

ID:36414

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₃S
Molecular Mass
294.36932
Exact Mass
294.10381345
Charge
0
InChI
InChI=1S/C14H18N2O3S/c17-13(15-6-8-20-9-7-15)10-16(11-14(18)19)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChIKey
LRSGGWQKXXYYDM-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCSCC1)CN(c1ccccc1)CC(=O)O
Isomeric Smiles
C(=O)(N1CCSCC1)CN(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.3070335
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.17913821
LogD (pH = 7.4)
-1.9190367
Log P
1.0388246
Molar Refractivity
79.6315
Polarizability
30.281782
Polar Surface Area
60.85
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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