Molecule

ID:36766

General Information
Structure
Molecular Formula
C₁₉H₁₈N₂O₄S
Molecular Mass
370.42222
Exact Mass
370.09872807
Charge
0
InChI
InChI=1S/C19H18N2O4S/c1-23-15-11-17(25-3)16(24-2)10-12(15)9-14-18(22)21(19(26)20-14)13-7-5-4-6-8-13/h4-11H,1-3H3,(H,20,26)/b14-9+
InChIKey
HQSHPTQHXLXAOF-NTEUORMPSA-N
Canonic Smiles
COc1cc(OC)c(cc1/C=C\1/N=C(N(C1=O)c1ccccc1)S)OC
Isomeric Smiles
N1(C(=N/C(=C/c2c(cc(c(c2)OC)OC)OC)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.974106
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.3039107
LogD (pH = 7.4)
2.4424841
Log P
3.419242
Molar Refractivity
102.4401
Polarizability
38.95996
Polar Surface Area
60.36
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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