Geometry & MOs

Info

ID:	217559
PubChem CID:	85088000
Reduced:	O2N3C23H25 (1)
Stoich.:	A2B3C23D25 (1)
Weight, g/mol:	379.171834
ΔH_f, kcal/mol:	-20.9
Dipole, Da:	2.63
IP(EA), eV:	-8.28(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(2-methylsulfanyl-4-oxo-6-propyl-1,3-diazinan-5-yl)methyl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC(=O)N1CCC(=O)C(=C(C2=CC=C(C=C2)C3=CC=CC=N3)N4CCCC4)C1

DOS

IR

Vibrations