MLS000773577,SMR000364290, (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazo-内页标题

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MLS000773577,SMR000364290, (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazo

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摘 要:MLS000773577,SMR000364290, (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid,Canonical SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4OC3=O)C=CC(=O)O,Isomeric SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4OC3=O)\C=C\C(=O)O,InChI:
[Synonyms]
MLS000773577
SMR000364290

[Structure]
MLS000773577,SMR000364290, (E)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazo

[ Properties Computed from Structure]
Molecular Weight358.34686 [g/mol]
Molecular FormulaC21H14N2O4
XLogP3.5
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass358.095357
MonoIsotopic Mass358.095357
Topological Polar Surface Area81.4
Heavy Atom Count27
Formal Charge0
Complexity638
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)-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
Canonical SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4OC3=O)C=CC(=O)O
Isomeric SMILES: C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC4=CC=CC=C4OC3=O)\C=C\C(=O)O
InChI: InChI=1/C21H14N2O4/c24-19(25)11-10-15-13-23(16-7-2-1-3-8-16)22-20(15)17-
12-14-6-4-5-9-18(14)27-21(17)26/h1-13H,(H,24,25)/b11-10+/f/h24H

 
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