Geometry & MOs

Info

ID:	217580
PubChem CID:	85088039
Reduced:	SO2N3H19C21 (1)
Stoich.:	AB2C3D19E21 (1)
Weight, g/mol:	383.166748
ΔH_f, kcal/mol:	-2.71
Dipole, Da:	6.39
IP(EA), eV:	-9.15(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methylsulfanyl-7-[(3-phenylmethoxyphenyl)methyl]-1,2,3,4a,5,6,7,7a-octahydropyrrolo[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCCCN2C=NC3=C2C=C(C=C3)C=C4C(=O)NC(=O)S4

DOS

IR

Vibrations