Geometry & MOs

Info

ID:	243090
PubChem CID:	99215476
Reduced:	N3O3C22H23 (1)
Stoich.:	A3B3C22D23 (1)
Weight, g/mol:	418.175339
ΔH_f, kcal/mol:	-42.05
Dipole, Da:	1.08
IP(EA), eV:	-8.57(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CCCCC(=O)NNC(=O)C2=NC3=CC=CC=C3C=C2

DOS

IR

Vibrations