JGP

(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone

Created:	2018-09-10
Last modified:	2018-10-10

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5 entries where JGP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	6

2D diagram of JGP

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Chemical Component Summary
Name	(azepan-1-yl)(2H-1,3-benzodioxol-5-yl)methanone
Systematic Name (OpenEye OEToolkits)	azepan-1-yl(1,3-benzodioxol-5-yl)methanone
Formula	C₁₄ H₁₇ N O₃
Molecular Weight	247.29
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCCCC1)C(c3ccc2OCOc2c3)=O
SMILES	CACTVS	3.385	O=C(N1CCCCCC1)c2ccc3OCOc3c2
SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
Canonical SMILES	CACTVS	3.385	O=C(N1CCCCCC1)c2ccc3OCOc3c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	c1cc2c(cc1C(=O)N3CCCCCC3)OCO2
InChI	InChI	1.03	InChI=1S/C14H17NO3/c16-14(15-7-3-1-2-4-8-15)11-5-6-12-13(9-11)18-10-17-12/h5-6,9H,1-4,7-8,10H2
InChIKey	InChI	1.03	ABPXISKFLMGPJG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	673374
ChEMBL	CHEMBL2203921

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