Geometry & MOs

Info

ID:	192262
PubChem CID:	78250442
Reduced:	OSN5C21H24 (1)
Stoich.:	ABC5D21E24 (1)
Weight, g/mol:	368.130697
ΔH_f, kcal/mol:	69.83
Dipole, Da:	4.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845107
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-benzoxazol-2-ylamino)-6-[(4-methylphenyl)sulfanylmethyl]-1,3-diazinan-4-one

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2=C(C1)SC3=C2C(=O)[N+](=C4N3NN=N4)CC5=CC=CC=C5

DOS

IR

Vibrations