Geometry & MOs

Info

ID:	169955
PubChem CID:	75174210
Reduced:	ClN4O4H23C24 (1)
Stoich.:	AB4C4D23E24 (1)
Weight, g/mol:	483.219178
ΔH_f, kcal/mol:	-79.6
Dipole, Da:	3.92
IP(EA), eV:	-9.26(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[benzyl-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]amino]methyl]-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C(=O)N(C(=O)C(N2)C(=O)NCC3=CC=CO3)CC4=CC=CC=C4C)Cl

DOS

IR

Vibrations