Geometry & MOs

Info

ID:	260753
PubChem CID:	103202876
Reduced:	ON2C7H7 (2)
Stoich.:	AB2C7D7 (2)
Weight, g/mol:	317.075346
ΔH_f, kcal/mol:	66.92
Dipole, Da:	7.16
IP(EA), eV:	-8.69(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1-methylpyrrole-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NCC2=CN(C(=C2)C#N)C)[N+](=O)[O-]

DOS

IR

Vibrations