Molecule

ID:36484

General Information
Structure
Molecular Formula
C₁₄H₁₈N₂O₂S
Molecular Mass
278.36992
Exact Mass
278.10889883
Charge
0
InChI
InChI=1S/C14H18N2O2S/c1-14(2)5-6-16(13(19)15-14)10-7-11(17-3)9-12(8-10)18-4/h5-9H,1-4H3,(H,15,19)
InChIKey
YYMNKXNXWSWWFI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)N1C=CC(N=C1S)(C)C
Isomeric Smiles
C1(=NC(C=CN1c1cc(cc(c1)OC)OC)(C)C)S
Calculated Properties
JChem
Acid pKa
6.7112284
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.068863
LogD (pH = 7.4)
2.494768
Log P
3.1160624
Molar Refractivity
80.2404
Polarizability
30.385044
Polar Surface Area
34.06
Rotatable Bonds
3
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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