Caprolactam

Details

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Internal ID 49643f52-19e0-46bd-aa84-f6ba445d05f6
Taxonomy Organoheterocyclic compounds > Lactams > Caprolactams
IUPAC Name azepan-2-one
SMILES (Canonical) C1CCC(=O)NCC1
SMILES (Isomeric) C1CCC(=O)NCC1
InChI InChI=1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)
InChI Key JBKVHLHDHHXQEQ-UHFFFAOYSA-N
Popularity 3,938 references in papers

Physical and Chemical Properties

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Molecular Formula C6H11NO
Molecular Weight 113.16 g/mol
Exact Mass 113.084063974 g/mol
Topological Polar Surface Area (TPSA) 29.10 Ų
XlogP -0.10

Synonyms

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CAPROLACTAM
epsilon-Caprolactam
105-60-2
6-Caprolactam
2-Oxohexamethylenimine
Aminocaproic lactam
2H-Azepin-2-one, hexahydro-
6-Hexanelactam
2-Azacycloheptanone
Hexahydro-2H-azepin-2-one
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Caprolactam

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.32% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.18% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.50% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.25% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.01% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.97% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Fagopyrum esculentum
Vitis vinifera

Cross-Links

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PubChem 7768
LOTUS LTS0159712
wikiData Q409397