ISDA: 9GOK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ION

IUPAC Name: dioxidovanadium(V) complex with (E)-N'-(1-(2-hydroxy-5-methoxyphenyl)ethylidene)furan-2-carbohydrazide

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C([O-]->[V]<-[O-]c1ccccc1)c1ccco1

InChI: InChI=1S/C6H6O.C5H5NO2.V/c7-6-4-2-1-3-5-6;6-5(7)4-2-1-3-8-4;/h1-5,7H;1-3H,(H2,6,7);/p-2

InChI Key: QADIERRHOKUESK-UHFFFAOYSA-L

Physiochemical Descriptor:

Formula: C14 H12 N2 O6 V

Molecular weight: 355.196

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-(furan-2-yl)-11-methoxy-8-methyl-2,4-dioxa-6,7$l^{4}-diaza-3$l^{7}-vanadatricyclo[7.4.0.0^{3,7}]trideca-1(9),5,7,10,12-pentaene 3,3-dioxide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H14N2O4.2O.V/c1-9(11-8-10(19-2)5-6-12(11)17)15-16-14(18)13-4-3-7-20-13;;;/h3-8,17H,1-2H3,(H,16,18);;;/q;;;+2/p-2/b15-9+;;;
InChIKey	InChI	1.06	UVZQNCVDJKEIHV-SFRYUHGMSA-L
SMILES_CANONICAL	CACTVS	3.385	COc1ccc2O[V](=O)(=O)OC(=NN=C(C)c2c1)c3occc3
SMILES	CACTVS	3.385	COc1ccc2O[V](=O)(=O)OC(=NN=C(C)c2c1)c3occc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=[N]2N=C(O[V]2(=O)(=O)Oc3c1cc(cc3)OC)c4ccco4
SMILES	OpenEye OEToolkits	2.0.7	CC1=[N]2N=C(O[V]2(=O)(=O)Oc3c1cc(cc3)OC)c4ccco4