Geometry & MOs

Info

ID:	133191
PubChem CID:	51489453
Reduced:	BrON3C17H25 (1)
Stoich.:	ABC3D17E25 (1)
Weight, g/mol:	365.11028
ΔH_f, kcal/mol:	-24.43
Dipole, Da:	2.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048046
Charge, e:	0

Chem-info

IUPAC name:

2-[(2-bromo-4-methylanilino)methyl]-7-methyl-1,2,3,6,7,8,9,9a-octahydropyrido[1,2-a]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1CCC2[NH2+]C(CC(=O)N2C1)CNC3=C(C=C(C=C3)C)Br

DOS

IR

Vibrations