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STK021516,ZINC02897835,BAS 00465511,4-Nitro-N-(5-nitro-1,3-dioxo-1,3-d

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摘 要:STK021516,ZINC02897835,BAS 00465511,4-Nitro-N-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzamide, 4-nitro-N-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide,Canonical SMILES: C1=CC(=CC=C1C(=O)NN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-],InChI:
[Synonyms]
STK021516
ZINC02897835
BAS 00465511
4-Nitro-N-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-benzamide

[Structure]
STK021516,ZINC02897835,BAS 00465511,4-Nitro-N-(5-nitro-1,3-dioxo-1,3-d

[ Properties Computed from Structure]
Molecular Weight356.24662 [g/mol]
Molecular FormulaC15H8N4O7
XLogP2.9
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count1
Tautomer Count2
Exact Mass356.039299
MonoIsotopic Mass356.039299
Topological Polar Surface Area153
Heavy Atom Count26
Formal Charge0
Complexity647
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: 4-nitro-N-(5-nitro-1,3-dioxoisoindol-2-yl)benzamide
Canonical SMILES: C1=CC(=CC=C1C(=O)NN2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1/C15H8N4O7/c20-13(8-1-3-9(4-2-8)18(23)24)16-17-14(21)11-6-5-10(19
(25)26)7-12(11)15(17)22/h1-7H,(H,16,20)/f/h16H

 
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