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2',7'-diamino-5-bromo-2-oxospiro[1H-indole-3,,4'-chromene]-3'-carboni

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摘 要: 2',7'-diamino-5-bromo-2-oxospiro[1H-indole-3,,4'-chromene]-3'-carbonitrile,Canonical SMILES: C1=CC2=C(C=C1N)OC(=C(C23C4=C(C=CC(=C4)Br)NC3=O)C#N)N,InChI: InChI=1/C17H11BrN4O2/c18-8-1-4-13-11(5-8)17(16(23)22-13)10-3-2-9(20)6-14,(10)24-15(21)12(17)7-19
[Synonyms]

[Structure]
 2',7'-diamino-5-bromo-2-oxospiro[1H-indole-3,,4'-chromene]-3'-carboni

[ Properties Computed from Structure]
Molecular Weight383.19884 [g/mol]
Molecular FormulaC17H11BrN4O2
XLogP2.4
H-Bond Donor3
H-Bond Acceptor5
Rotatable Bond Count0
Tautomer Count4
Exact Mass382.006538
MonoIsotopic Mass382.006538
Topological Polar Surface Area114
Heavy Atom Count24
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2',7'-diamino-5-bromo-2-oxospiro[1H-indole-3,
4'-chromene]-3'-carbonitrile
Canonical SMILES: C1=CC2=C(C=C1N)OC(=C(C23C4=C(C=CC(=C4)Br)NC3=O)C#N)N
InChI: InChI=1/C17H11BrN4O2/c18-8-1-4-13-11(5-8)17(16(23)22-13)10-3-2-9(20)6-14
(10)24-15(21)12(17)7-19/h1-6H,20-21H2,(H,22,23)/f/h22H

 
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