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ZINC00919528,ASN 04196883, methyl,3-[1,3-benzodioxol-5-ylmethyl-[(7-ox

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摘 要:ZINC00919528,ASN 04196883, methyl,3-[1,3-benzodioxol-5-ylmethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate,Canonical SMILES: COC(=O)C1=CC(=CC=C1)S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC6=C(C=,C5NC4=O)OCCO6,InC
[Synonyms]
ZINC00919528
ASN 04196883

[Structure]
ZINC00919528,ASN 04196883, methyl,3-[1,3-benzodioxol-5-ylmethyl-[(7-ox

[ Properties Computed from Structure]
Molecular Weight564.56316 [g/mol]
Molecular FormulaC28H24N2O9S
XLogP3
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count8
Tautomer Count2
Exact Mass564.120251
MonoIsotopic Mass564.120251
Topological Polar Surface Area130
Heavy Atom Count40
Formal Charge0
Complexity1090
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: methyl
3-[1,3-benzodioxol-5-ylmethyl-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]sulfamoyl]benzoate
Canonical SMILES: COC(=O)C1=CC(=CC=C1)S(=O)(=O)N(CC2=CC3=C(C=C2)OCO3)CC4=CC5=CC6=C(C=
C5NC4=O)OCCO6
InChI: InChI=1/C28H24N2O9S/c1-35-28(32)18-3-2-4-21(11-18)40(33,
34)30(14-17-5-6-23-24(9-17)39-16-38-23)15-20-10-19-12-25-26(37-8-7-36-
25)13-22(19)29-27(20)31/h2-6,9-13H,7-8,14-16H2,1H3,(H,29,31)/f/h29H

 
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