Geometry & MOs

Info

ID:	192483
PubChem CID:	78274366
Reduced:	SN4O6C21H27 (1)
Stoich.:	AB4C6D21E27 (1)
Weight, g/mol:	487.185569
ΔH_f, kcal/mol:	-211.81
Dipole, Da:	4.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754971
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-amino-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-yl)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C)C[N+]1=C(C(C(=O)N(C1=O)C)C(=O)COC(=O)C2CCCN2C(=O)C3=CC=CS3)N

DOS

IR

Vibrations