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ZINC00656926,AH-487/36385022,A1327/0060032, 2-[(3,5-dibromo-2-methoxyp

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摘 要:ZINC00656926,AH-487/36385022,A1327/0060032, 2-[(3,5-dibromo-2-methoxyphenyl)methylidene]indene-1,3-dione,Canonical SMILES: COC1=C(C=C(C=C1C=C2C(=O)C3=CC=CC=C3C2=O)Br)Br,InChI: InChI=1/C17H10Br2O3/c1-22-17-9(6-10(18)8-14(17)19)7-13-15(20)11-4-2-3-5-,1
[Synonyms]
ZINC00656926
AH-487/36385022
A1327/0060032

[Structure]
ZINC00656926,AH-487/36385022,A1327/0060032, 2-[(3,5-dibromo-2-methoxyp

[ Properties Computed from Structure]
Molecular Weight422.0675 [g/mol]
Molecular FormulaC17H10Br2O3
XLogP4.8
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count2
Exact Mass421.897623
MonoIsotopic Mass419.899669
Topological Polar Surface Area43.4
Heavy Atom Count22
Formal Charge0
Complexity476
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: 2-[(3,5-dibromo-2-methoxyphenyl)methylidene]indene-1,3-dione
Canonical SMILES: COC1=C(C=C(C=C1C=C2C(=O)C3=CC=CC=C3C2=O)Br)Br
InChI: InChI=1/C17H10Br2O3/c1-22-17-9(6-10(18)8-14(17)19)7-13-15(20)11-4-2-3-5-
12(11)16(13)21/h2-8H,1H3

 
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