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ZINC00937200,ST5075967, 7,,8-dimethoxy-1-oxo-N-[2-(trifluoromethyl)phe

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摘 要:ZINC00937200,ST5075967, 7,,8-dimethoxy-1-oxo-N-[2-(trifluoromethyl)phenyl]isothiochromene-3-,carboxamide,Canonical SMILES: COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NC3=CC=CC=C3C(F)(F)F)OC,InChI: InChI=1/C19H14F3NO4S/c1-26-13-8-7-10-9-14(28-18(25)15(10)16(13)2
[Synonyms]
ZINC00937200
ST5075967

[Structure]
ZINC00937200,ST5075967, 7,,8-dimethoxy-1-oxo-N-[2-(trifluoromethyl)phe

[ Properties Computed from Structure]
Molecular Weight409.37897 [g/mol]
Molecular FormulaC19H14F3NO4S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count4
Tautomer Count2
Exact Mass409.059563
MonoIsotopic Mass409.059563
Topological Polar Surface Area64.6
Heavy Atom Count28
Formal Charge0
Complexity639
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 7,
8-dimethoxy-1-oxo-N-[2-(trifluoromethyl)phenyl]isothiochromene-3-
carboxamide
Canonical SMILES: COC1=C(C2=C(C=C1)C=C(SC2=O)C(=O)NC3=CC=CC=C3C(F)(F)F)OC
InChI: InChI=1/C19H14F3NO4S/c1-26-13-8-7-10-9-14(28-18(25)15(10)16(13)27-2)17
(24)23-12-6-4-3-5-11(12)19(20,21)22/h3-9H,1-2H3,(H,23,24)/f/h23H

 
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