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ZINC00929777,ASN 04393329, 1-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4,

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摘 要:ZINC00929777,ASN 04393329, 1-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4,7,9-trimethyl-[1,2,,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanone,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)C4=CC5=C(C=C4)OCCO5)C)C,InChI: InChI=1/C23H21N3O3S/c1-
[Synonyms]
ZINC00929777
ASN 04393329

[Structure]
ZINC00929777,ASN 04393329, 1-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4,

[ Properties Computed from Structure]
Molecular Weight419.49614 [g/mol]
Molecular FormulaC23H21N3O3S
XLogP4.3
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Tautomer Count2
Exact Mass419.130362
MonoIsotopic Mass419.130362
Topological Polar Surface Area65.7
Heavy Atom Count30
Formal Charge0
Complexity637
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: 1-(2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(4,7,9-trimethyl-[1,2,
4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanone
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C3=NN=C(N23)SCC(=O)C4=CC5=C(C=C4)OCCO5)C)C
InChI: InChI=1/C23H21N3O3S/c1-13-8-14(2)21-17(9-13)10-15(3)22-24-25-23(26(21)
22)30-12-18(27)16-4-5-19-20(11-16)29-7-6-28-19/h4-5,8-11H,6-7,12H2,1-3H3

 
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