ISDA: 2Z68

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TIL

IUPAC Name: [2-[5-CARBOXYETHYL-2-PHENOLATO(NITRILOMETHYLIDYNE)][PHENOLATO]]CHROMIUM(III)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([O-]->[Cr]<-[O-]c2ccccc2)cc1

InChI: InChI=1S/2C6H6O.Cr/c2*7-6-4-2-1-3-5-6;/h2*1-5,7H;/p-2

InChI Key: OBXBNKMHYMBUCM-UHFFFAOYSA-L

Physiochemical Descriptor:

Formula: C16 H13 Cr N O4

Molecular weight: 335.275

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.341	OC(=O)CCc1ccc2N\|3=Cc4ccccc4O[Cr+]\|3Oc2c1
SMILES	CACTVS	3.341	OC(=O)CCc1ccc2N\|3=Cc4ccccc4O[Cr+]\|3Oc2c1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)C=[N]3c4ccc(cc4O[Cr+]3O2)CCC(=O)O
InChI	InChI	1.03	InChI=1S/C16H15NO4.Cr/c18-14-4-2-1-3-12(14)10-17-13-7-5-11(9-15(13)19)6-8-16(20)21;/h1-5,7,9-10,18-19H,6,8H2,(H,20,21);/q;+3/p-2/b17-10+;
InChIKey	InChI	1.03	PQEURDOLYHRQIK-LZMXEPDESA-L