JA1

5-HEXYL-2-(4-NITROPHENOXY)PHENOL

Created:	2014-10-27
Last modified:	2015-03-04

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2 entries where JA1 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	12

2D diagram of JA1

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Chemical Component Summary
Name	5-HEXYL-2-(4-NITROPHENOXY)PHENOL
Systematic Name (OpenEye OEToolkits)	5-hexyl-2-(4-nitrophenoxy)phenol
Formula	C₁₈ H₂₁ N O₄
Molecular Weight	315.364
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[O-][N+](=O)c2ccc(Oc1ccc(cc1O)CCCCCC)cc2
SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]
Canonical SMILES	CACTVS	3.385	CCCCCCc1ccc(Oc2ccc(cc2)[N+]([O-])=O)c(O)c1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCc1ccc(c(c1)O)Oc2ccc(cc2)[N+](=O)[O-]
InChI	InChI	1.03	InChI=1S/C18H21NO4/c1-2-3-4-5-6-14-7-12-18(17(20)13-14)23-16-10-8-15(9-11-16)19(21)22/h7-13,20H,2-6H2,1H3
InChIKey	InChI	1.03	NNNQXCYHIVPZRH-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	44450124
ChEMBL	CHEMBL264417

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