Geometry & MOs

Info

ID:	342868
PubChem CID:	127266031
Reduced:	NO2C16H21 (1)
Stoich.:	AB2C16D21 (1)
Weight, g/mol:	242.141913
ΔH_f, kcal/mol:	-52.76
Dipole, Da:	4.48
IP(EA), eV:	-9.55(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3,4,5,11,11a-hexahydro-[1,4]diazepino[1,2-a]indol-2-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1(C(CC1OCC2=CC=CC=C2)NC(=O)C=C)C

DOS

IR

Vibrations