Geometry & MOs

Info

ID:	167571
PubChem CID:	74845751
Reduced:	SN3O3C22H27 (1)
Stoich.:	AB3C3D22E27 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-90.57
Dipole, Da:	7.22
IP(EA), eV:	-8.75(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-benzylsulfonyl-2-[(4-methylphenyl)methyl]-1,2,3,4a,5,7,8,8a-octahydropyrido[4,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CC2NC3CCN(CC3C(=O)N2)S(=O)(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations