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(Q76545569)
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English
(4S)-7-oxo-4-phenylazepane-4-carbonitrile
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
chemical compound
0 references
mass
214.110613068
dalton
1 reference
based on heuristic
inferred from isomeric SMILES
chemical formula
C₁₃H₁₄N₂O
0 references
canonical SMILES
N#CC1(c2ccccc2)CCNC(=O)CC1
1 reference
based on heuristic
inferred from isomeric SMILES
isomeric SMILES
C1C[C@@](CCNC1=O)(C#N)C2=CC=CC=C2
0 references
Identifiers
InChI
InChI=1S/C13H14N2O/c14-10-13(11-4-2-1-3-5-11)7-6-12(16)15-9-8-13/h1-5H,6-9H2,(H,15,16)/t13-/m1/s1
0 references
InChIKey
MCKGQLXUPMSYJR-CYBMUJFWSA-N
0 references
CAS Registry Number
189353-31-9
reason for deprecated rank
applies to other chemical entity
0 references
PubChem CID
44147892
0 references
UniChem compound ID
46092663
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID50172342
1 reference
stated in
Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard
DSSTOX compound identifier
DTXCID8094833
0 references
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