Geometry & MOs

Info

ID:	192120
PubChem CID:	78231593
Reduced:	O3N4C26H34 (1)
Stoich.:	A3B4C26D34 (1)
Weight, g/mol:	478.203862
ΔH_f, kcal/mol:	-95.74
Dipole, Da:	4.24
IP(EA), eV:	-9.38(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-(4-methoxyphenyl)-1-[(4-oxo-2,3,4a,5,6,7,8,9a-octahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]urea

Drug info:

PubChemData

Smile

CCOC1CCC2C(C1)CC(C(=O)N2)CN(CC3=CN=CC=C3)C(=O)NCC4=CC=CC=C4

DOS

IR

Vibrations