Geometry & MOs

Info

ID:	165536
PubChem CID:	74562192
Reduced:	N3O5C24H26 (1)
Stoich.:	A3B5C24D26 (1)
Weight, g/mol:	372.159113
ΔH_f, kcal/mol:	-89.56
Dipole, Da:	10.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770591
Charge, e:	1

Chem-info

IUPAC name:

4-(4-chlorophenyl)-2-(cyclohexylamino)-8-methyl-5,9-dihydro-4H-pyrimido[1,2-a][1,3,5]triazin-5-ium-6-one

Drug info:

PubChemData

Smile

CCOC1=CC=CC(=C1)C(=C2C(N(C(=O)C2=O)CCN3CCOCC3)C4=CN=CC=C4)[O-]

DOS

IR

Vibrations