Geometry & MOs

Info

ID:	32779
PubChem CID:	7848271
Reduced:	SN2O3C17H22 (1)
Stoich.:	AB2C3D17E22 (1)
Weight, g/mol:	398.130028
ΔH_f, kcal/mol:	-107.58
Dipole, Da:	8.73
IP(EA), eV:	-9.24(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1NC(=O)COC(=O)CCC(C)C)C)SC#N

DOS

IR

Vibrations