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ZINC01395193,11T-0848, ethyl (E)-3-(1H-indazol-6-ylamino)but-2-enoate,

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摘 要:ZINC01395193,11T-0848, ethyl (E)-3-(1H-indazol-6-ylamino)but-2-enoate,Canonical SMILES: CCOC(=O)C=C(C)NC1=CC2=C(C=C1)C=NN2,Isomeric SMILES: CCOC(=O)\C=C(/C)\NC1=CC2=C(C=C1)C=NN2,InChI: InChI=1/C13H15N3O2/c1-3-18-13(17)6-9(2)15-11-5-4-10-8-14-16-12(10
[Synonyms]
ZINC01395193
11T-0848

[Structure]
ZINC01395193,11T-0848, ethyl (E)-3-(1H-indazol-6-ylamino)but-2-enoate,

[ Properties Computed from Structure]
Molecular Weight245.2771 [g/mol]
Molecular FormulaC13H15N3O2
XLogP3
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count5
Tautomer Count13
Exact Mass245.116427
MonoIsotopic Mass245.116427
Topological Polar Surface Area67
Heavy Atom Count18
Formal Charge0
Complexity330
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: ethyl (E)-3-(1H-indazol-6-ylamino)but-2-enoate
Canonical SMILES: CCOC(=O)C=C(C)NC1=CC2=C(C=C1)C=NN2
Isomeric SMILES: CCOC(=O)\C=C(/C)\NC1=CC2=C(C=C1)C=NN2
InChI: InChI=1/C13H15N3O2/c1-3-18-13(17)6-9(2)15-11-5-4-10-8-14-16-12(10)7-11/
h4-8,15H,3H2,1-2H3,(H,14,16)/b9-6+/f/h16H

 
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