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(2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid,Canoni

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摘 要: (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid,Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-],Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-],InChI: InChI=1/C17H12N
[Synonyms]

[Structure]
 (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid,Canoni

[ Properties Computed from Structure]
Molecular Weight340.28698 [g/mol]
Molecular FormulaC17H12N2O6
XLogP2.4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass340.069536
MonoIsotopic Mass340.069536
Topological Polar Surface Area118
Heavy Atom Count25
Formal Charge0
Complexity580
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-2-(5-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
Isomeric SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)O)N2C(=O)C3=C(C2=O)C=C(C=C3)[N+](=O)[O-]
InChI: InChI=1/C17H12N2O6/c20-15-12-7-6-11(19(24)25)9-13(12)16(21)18(15)14(17
(22)23)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,22,23)/t14-/m0/s1/f/h22H

 
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