ISDA: 8E3U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UFF

IUPAC Name: FE(7)-S(7) CLUSTER

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe]2[S-2][Fe]3<-[S-2]45(->[Fe]1[S-2]23)->[Fe]1[S-2]2[Fe]3[S-2]1[Fe]<-4[S-2]3[Fe]<-52

InChI: InChI=1S/7Fe.7S/q;;;;;;;7*-2

InChI Key: QVFADUHIAGBTGU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: Fe7 S7

Molecular weight: 615.370

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/7Fe.HS.6S/h;;;;;;;1H;;;;;;
InChIKey	InChI	1.06	PVYXUKKSKYTPFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3
SMILES	CACTVS	3.385	S1[Fe]S[Fe](S[Fe]1)[S]23[Fe]S[Fe]S[Fe]2S[Fe]3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58
SMILES	OpenEye OEToolkits	2.0.7	S1[Fe]2S[Fe]3[S]2[Fe]1[S]345[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58