Geometry & MOs

Info

ID:	43508
PubChem CID:	10321403
Reduced:	NS2O3H21C25 (1)
Stoich.:	AB2C3D21E25 (1)
Weight, g/mol:	447.263425
ΔH_f, kcal/mol:	-30.88
Dipole, Da:	4.69
IP(EA), eV:	-8.38(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(7R,9aS)-7-[[5-(pyrrolidin-1-ylmethyl)pyridin-2-yl]oxymethyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-1,2-benzoxazole

Drug info:

PubChemData

Smile

CCC1C2=CC=CC=C2C3=C(N1S(=O)(=O)C4=CC=C(C=C4)O)C=CC(=C3)C5=CSC=C5

DOS

IR

Vibrations