Geometry & MOs

Info

ID:	185834
PubChem CID:	77356391
Reduced:	BOH4C6N6 (1)
Stoich.:	ABC4D6E6 (1)
Weight, g/mol:	466.279135
ΔH_f, kcal/mol:	103.5
Dipole, Da:	5.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756761
Charge, e:	0

Chem-info

IUPAC name:

6-[2-[1-hydroxyethyl-[3-[(3-methyl-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-5-yl)oxy]propyl]amino]ethylamino]-1,3-dimethyl-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

[B](C#N)N1C=NC2=NC(=NC(=O)C21)N

DOS

IR

Vibrations