Geometry & MOs

Info

ID:	357342
PubChem CID:	127293975
Reduced:	SN2O3C22H26 (1)
Stoich.:	AB2C3D22E26 (1)
Weight, g/mol:	363.194677
ΔH_f, kcal/mol:	-88.98
Dipole, Da:	2.56
IP(EA), eV:	-8.7(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[2-(6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)-2-oxoethyl]phenyl]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)N2CC3CCCN3CC4=CC=CC=C42

DOS

IR

Vibrations