1TD

3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid

Created:	2013-11-22
Last modified:	2014-09-05

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1 entries where 1TD is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 1TD

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Chemical Component Summary
Name	3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
Systematic Name (OpenEye OEToolkits)	3-[(E)-(2-oxidanylidene-1H-indol-3-ylidene)methyl]benzoic acid
Formula	C₁₆ H₁₁ N O₃
Molecular Weight	265.263
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cccc(c1)\C=C3/c2ccccc2NC3=O
SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)C=C2C(=O)Nc3ccccc23
SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)C(=Cc3cccc(c3)C(=O)O)C(=O)N2
Canonical SMILES	CACTVS	3.385	OC(=O)c1cccc(c1)\C=C/2C(=O)Nc3ccccc/23
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1ccc2c(c1)/C(=C\c3cccc(c3)C(=O)O)/C(=O)N2
InChI	InChI	1.03	InChI=1S/C16H11NO3/c18-15-13(12-6-1-2-7-14(12)17-15)9-10-4-3-5-11(8-10)16(19)20/h1-9H,(H,17,18)(H,19,20)/b13-9+
InChIKey	InChI	1.03	MJKGNDUTAHLMMQ-UKTHLTGXSA-N

Related Resource References

Resource Name	Reference
PubChem	16413298

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