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(E)-4-(2-(benzoyl)hydrazinyl)-4-thiophen-2-ylbut-3-enoic acid,Canonic

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摘 要: (E)-4-(2-(benzoyl)hydrazinyl)-4-thiophen-2-ylbut-3-enoic acid,Canonical SMILES: C1=CC=C(C=C1)C(=O)NNC(=CCC(=O)O)C2=CC=CS2,Isomeric SMILES: C1=CC=C(C=C1)C(=O)NN/C(=C/CC(=O)O)/C2=CC=CS2,InChI: InChI=1/C15H14N2O3S/c18-14(19)9-8-12(13-7-4-10-21-13)16-17
[Synonyms]

[Structure]
 (E)-4-(2-(benzoyl)hydrazinyl)-4-thiophen-2-ylbut-3-enoic acid,Canonic

[ Properties Computed from Structure]
Molecular Weight302.34826 [g/mol]
Molecular FormulaC15H14N2O3S
XLogP2.7
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass302.072513
MonoIsotopic Mass302.072513
Topological Polar Surface Area78.4
Heavy Atom Count21
Formal Charge0
Complexity406
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-(2-(benzoyl)hydrazinyl)-4-thiophen-2-ylbut-3-enoic acid
Canonical SMILES: C1=CC=C(C=C1)C(=O)NNC(=CCC(=O)O)C2=CC=CS2
Isomeric SMILES: C1=CC=C(C=C1)C(=O)NN/C(=C/CC(=O)O)/C2=CC=CS2
InChI: InChI=1/C15H14N2O3S/c18-14(19)9-8-12(13-7-4-10-21-13)16-17-15(20)11-5-2-
1-3-6-11/h1-8,10,16H,9H2,(H,17,20)(H,18,19)/b12-8+/f/h17-18H

 
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