Geometry & MOs

Info

ID:	176043
PubChem CID:	75988043
Reduced:	FeNO5H19C22 (1)
Stoich.:	ABC5D19E22 (1)
Weight, g/mol:	517.0381
ΔH_f, kcal/mol:	23.77
Dipole, Da:	6.4
IP(EA), eV:	-8.98(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzhydryl 7-bromo-6-ethylsulfanyl-2,2-dimethyl-5-oxo-3,7a-dihydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)C(=C[C]1[CH][CH][CH][CH]1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-].[CH]1[CH][CH][CH][CH]1.[Fe+2]

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCOC(=O)C(=C[C]1[CH][CH][CH][CH]1)C(=O)C2=CC=C(C=C2)[N+](=O)[O-].[CH]1[CH][CH][CH][CH]1.[Fe+2]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):