Geometry & MOs

Info

ID:	342891
PubChem CID:	127266054
Reduced:	ON3C18H23 (1)
Stoich.:	AB3C18D23 (1)
Weight, g/mol:	339.125277
ΔH_f, kcal/mol:	14.84
Dipole, Da:	3.89
IP(EA), eV:	-8.74(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7,7-dimethyl-N-(2-methyl-3-nitrophenyl)-1-oxo-1,4-thiazepane-4-carboxamide

Drug info:

PubChemData

Smile

CN1C=NC=C1CCN2CCC(CC2)C(=O)C3=CC=CC=C3

DOS

IR

Vibrations