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ZINC00937549 methyl,4-[[3-[(3-bromophenyl)amino]-4-chloro-2,,5-dioxopy

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摘 要:ZINC00937549 methyl,4-[[3-[(3-bromophenyl)amino]-4-chloro-2,,5-dioxopyrrol-1-yl]methyl]benzoate,Canonical SMILES: COC(=O)C1=CC=C(C=C1)CN2C(=O)C(=C(C2=O)Cl)NC3=CC(=CC=C3)Br,InChI: InChI=1/C19H14BrClN2O4/c1-27-19(26)12-7-5-11(6-8-12)10-23-17(24)15(21)1
[Synonyms]
ZINC00937549
[Structure]
ZINC00937549 methyl,4-[[3-[(3-bromophenyl)amino]-4-chloro-2,,5-dioxopy

[ Properties Computed from Structure]
Molecular Weight449.68246 [g/mol]
Molecular FormulaC19H14BrClN2O4
XLogP4.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count3
Exact Mass447.982547
MonoIsotopic Mass447.982547
Topological Polar Surface Area75.7
Heavy Atom Count27
Formal Charge0
Complexity646
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
4-[[3-[(3-bromophenyl)amino]-4-chloro-2,
5-dioxopyrrol-1-yl]methyl]benzoate
Canonical SMILES: COC(=O)C1=CC=C(C=C1)CN2C(=O)C(=C(C2=O)Cl)NC3=CC(=CC=C3)Br
InChI: InChI=1/C19H14BrClN2O4/c1-27-19(26)12-7-5-11(6-8-12)10-23-17(24)15(21)16
(18(23)25)22-14-4-2-3-13(20)9-14/h2-9,22H,10H2,1H3

 
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