Structural Complex
Chemical ID: NFO
IUPAC Name: NI-FE OXIDIZED ACTIVE CENTER
Formal Charge: ?
Type: NON-POLYMER
Physiochemical Descriptor:
Formula: C3 Fe N Ni O3
Molecular weight: 212.575
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 9
Systematic name
Program Version Descriptor
ACDLabs 14.52 For multi-component charged structures, a total zero charge is required!
OpenEye OEToolkits 3.1.0.0 cyano-nickeliooxy-bis(oxidaniumylidynemethyl)iron
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 N#C[Fe](C#[O+])(C#[O+])O[Ni]
InChI InChI 1.06 InChI=1S/CN.2CO.Fe.Ni.O/c3*1-2;;;/q;2*+1;;;
InChIKey InChI 1.06 CXUIYDOHJGWIJE-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 [Ni]O[Fe@](C#N)(C#[O+])C#[O+]
SMILES CACTVS 3.385 [Ni]O[Fe](C#N)(C#[O+])C#[O+]
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C(#N)[Fe](C#[O+])(C#[O+])O[Ni]
SMILES OpenEye OEToolkits 3.1.0.0 C(#N)[Fe](C#[O+])(C#[O+])O[Ni]
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