Geometry & MOs

Info

ID:	133863
PubChem CID:	51603250
Reduced:	SO4N6C13H13 (1)
Stoich.:	AB4C6D13E13 (1)
Weight, g/mol:	411.092059
ΔH_f, kcal/mol:	30.18
Dipole, Da:	6.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.098314
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-4,9-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)[N+](=O)[O-])NC(=O)C[C@H]2C(=NC(=NC(=N)N)S2)[O-]

DOS

IR

Vibrations