Geometry & MOs

Info

ID:	126532
PubChem CID:	50967271
Reduced:	OSN3H19C21 (1)
Stoich.:	ABC3D19E21 (1)
Weight, g/mol:	339.20591
ΔH_f, kcal/mol:	64.52
Dipole, Da:	6.06
IP(EA), eV:	-8.6(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-methyl-4-(1-pyridin-4-ylpropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone

Drug info:

PubChemData

Smile

CC1=C(SC=C1)C2=C(N=CN2CC(C3=CN=CC=C3)O)C4=CC=CC=C4

DOS

IR

Vibrations