Molecule

ID:118163

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂S
Molecular Mass
278.36992
Exact Mass
278.10889883
Charge
0
InChI
InChI=1S/C14H18N2O2S/c1-2-17-11-6-3-7-12-13(11)16-14(19-12)15-9-10-5-4-8-18-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,15,16)
InChIKey
GIINJJKXRKHQNR-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1nc(s2)NCC1CCCO1
Isomeric Smiles
n1c(sc2c1c(OCC)ccc2)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
15.074255
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8876565
LogD (pH = 7.4)
2.8882184
Log P
2.8882256
Molar Refractivity
76.2623
Polarizability
30.27725
Polar Surface Area
43.38
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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