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(Q82987810)
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English
3-(2-Bromo-6-methylergolin-8-yl)-2-cyanopropanimidic acid
chemical compound
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Statements
instance of
group of stereoisomers
0 references
subclass of
chemical compound
0 references
mass
400.089873392
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₁₉H₂₁BrN₄O
1 reference
based on heuristic
inferred from SMILES
canonical SMILES
CN1CC(CC(C#N)C(=N)O)CC2c3cccc4[nH]c(Br)c(c34)CC21
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
CN1C[C@H](CC(C#N)C(N)=O)CC2c3cccc4[nH]c(Br)c(c34)C[C@H]21
1 reference
based on heuristic
inferred from InChI
Identifiers
InChI
InChI=1S/C19H21BrN4O/c1-24-9-10(5-11(8-21)19(22)25)6-13-12-3-2-4-15-17(12)14(7-16(13)24)18(20)23-15/h2-4,10-11,13,16,23H,5-7,9H2,1H3,(H2,22,25)/t10-,11?,13?,16-/m1/s1
0 references
InChIKey
AQZQBEYFPTZFAO-VYXACLINSA-N
0 references
CAS Registry Number
74627-42-2
0 references
PubChem CID
3058123
1 reference
stated in
PubChem
retrieved
26 December 2021
inferred from
InChIKey
UniChem compound ID
62828453
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50996141
0 references
DSSTOX compound identifier
DTXCID801423160
0 references
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