Geometry & MOs

Info

ID:	56644
PubChem CID:	17487301
Reduced:	SN2O2C13H16 (1)
Stoich.:	AB2C2D13E16 (1)
Weight, g/mol:	376.118985
ΔH_f, kcal/mol:	-75.54
Dipole, Da:	4.05
IP(EA), eV:	-8.72(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)CCN2CCSC2=O

DOS

IR

Vibrations