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2-hydroxy-4-oxo-N-prop-2-enylchromene-3-carboximidothioic acid,Canoni

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摘 要: 2-hydroxy-4-oxo-N-prop-2-enylchromene-3-carboximidothioic acid,Canonical SMILES: C=CCN=C(C1=C(OC2=CC=CC=C2C1=O)O)S,InChI: InChI=1/C13H11NO3S/c1-2-7-14-12(18)10-11(15)8-5-3-4-6-9(8)17-13(10)16/,h2-6,16H,1,7H2,(H,14,18)/f/h18H/b14-12-,Molecular Weight
[Synonyms]

[Structure]
 2-hydroxy-4-oxo-N-prop-2-enylchromene-3-carboximidothioic acid,Canoni

[ Properties Computed from Structure]
Molecular Weight261.29634 [g/mol]
Molecular FormulaC13H11NO3S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count3
Tautomer Count7
Exact Mass261.045964
MonoIsotopic Mass261.045964
Topological Polar Surface Area58.9
Heavy Atom Count18
Formal Charge0
Complexity428
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: 2-hydroxy-4-oxo-N-prop-2-enylchromene-3-carboximidothioic acid
Canonical SMILES: C=CCN=C(C1=C(OC2=CC=CC=C2C1=O)O)S
InChI: InChI=1/C13H11NO3S/c1-2-7-14-12(18)10-11(15)8-5-3-4-6-9(8)17-13(10)16/
h2-6,16H,1,7H2,(H,14,18)/f/h18H/b14-12-

 
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