1GJ

4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

Created:	2013-01-25
Last modified:	2013-03-27

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1 entries where 1GJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	46
Aromatic Bond Count	22

2D diagram of 1GJ

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Chemical Component Summary
Name	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Systematic Name (OpenEye OEToolkits)	4-[2-(phenylmethyl)-7-(trifluoromethyl)indazol-3-yl]benzene-1,3-diol
Formula	C₂₁ H₁₅ F₃ N₂ O₂
Molecular Weight	384.351
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
SMILES	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O
Canonical SMILES	CACTVS	3.370	Oc1ccc(c(O)c1)c2n(Cc3ccccc3)nc4c2cccc4C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1ccc(cc1)Cn2c(c3cccc(c3n2)C(F)(F)F)c4ccc(cc4O)O
InChI	InChI	1.03	InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
InChIKey	InChI	1.03	HVRNTWAUEFENJE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566808

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