Geometry & MOs

Info

ID:	320441
PubChem CID:	126661009
Reduced:	ClOF2H17C19 (1)
Stoich.:	ABC2D17E19 (1)
Weight, g/mol:	346.148141
ΔH_f, kcal/mol:	-111.14
Dipole, Da:	0.97
IP(EA), eV:	-9.63(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-but-1-ynyl-7-(3-fluorophenyl)-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1/C(=C(\C)/C(=O)C)/C)F)C2=CC(=C(C=C2)Cl)F

DOS

IR

Vibrations