Geometry & MOs

Info

ID:	218050
PubChem CID:	85088793
Reduced:	ON2F3H23C25 (1)
Stoich.:	AB2C3D23E25 (1)
Weight, g/mol:	428.16306
ΔH_f, kcal/mol:	-108.35
Dipole, Da:	3.63
IP(EA), eV:	-8.92(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzothiazol-6-ylamino)-6-[benzyl(2,3-dihydroxypropyl)amino]-1,3,5-triazinan-2-one

Drug info:

PubChemData

Smile

CC12CC3=C(C=C1CCC2(CCC4=C(C=C(C=C4)F)F)O)N(N=C3)C5=CC=C(C=C5)F

DOS

IR

Vibrations