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(E)-4-oxo-4-[2-(4-phenylbenzoyl)hydrazinyl]but-2-enoate,Canonical SMI

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摘 要: (E)-4-oxo-4-[2-(4-phenylbenzoyl)hydrazinyl]but-2-enoate,Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NNC(=O)C=CC(=O)[O-],Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NNC(=O)\C=C\C(=O)[O-],InChI: InChI=1/C17H14N2O4/c20-15(10-11-16(21)22)18-19-
[Synonyms]

[Structure]
 (E)-4-oxo-4-[2-(4-phenylbenzoyl)hydrazinyl]but-2-enoate,Canonical SMI

[ Properties Computed from Structure]
Molecular Weight309.29612 [g/mol]
Molecular FormulaC17H13N2O4-
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count5
Exact Mass309.087532
MonoIsotopic Mass309.087532
Topological Polar Surface Area98.3
Heavy Atom Count23
Formal Charge-1
Complexity456
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-4-oxo-4-[2-(4-phenylbenzoyl)hydrazinyl]but-2-enoate
Canonical SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NNC(=O)C=CC(=O)[O-]
Isomeric SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NNC(=O)\C=C\C(=O)[O-]
InChI: InChI=1/C17H14N2O4/c20-15(10-11-16(21)22)18-19-17(23)14-8-6-13(7-9-14)
12-4-2-1-3-5-12/h1-11H,(H,18,20)(H,19,23)(H,21,
22)/p-1/b11-10+/fC17H13N2O4/h18-19H/q-1

 
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