Molecule

ID:36746

General Information
Structure
Molecular Formula
C₁₈H₁₆N₂O₃S
Molecular Mass
340.39624
Exact Mass
340.08816338
Charge
0
InChI
InChI=1S/C18H16N2O3S/c1-22-15-9-8-12(11-16(15)23-2)10-14-17(21)20(18(24)19-14)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,19,24)/b14-10+
InChIKey
YCHBBPYKSIETDT-GXDHUFHOSA-N
Canonic Smiles
COc1cc(ccc1OC)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2cc(c(cc2)OC)OC)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.0149436
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.4705691
LogD (pH = 7.4)
2.6130407
Log P
3.576913
Molar Refractivity
95.9769
Polarizability
36.433777
Polar Surface Area
51.13
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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