Molecule

ID:76024

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₂O₂S
Molecular Mass
278.36992
Exact Mass
278.10889883
Charge
0
InChI
InChI=1S/C14H18N2O2S/c15-13(19)12-6-8-16(9-7-12)14(17)18-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,19)
InChIKey
NOXHDLSQVLNVJA-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)C(=S)N)OCc1ccccc1
Isomeric Smiles
N1(CCC(CC1)C(=S)N)C(=O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
12.644605
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9164869
LogD (pH = 7.4)
1.9164891
Log P
1.9168657
Molar Refractivity
78.6905
Polarizability
30.794874
Polar Surface Area
55.56
Rotatable Bonds
4
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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