Geometry & MOs

Info

ID:	423566
PubChem CID:	135119749
Reduced:	O4N5C21H27 (1)
Stoich.:	A4B5C21D27 (1)
Weight, g/mol:	343.189592
ΔH_f, kcal/mol:	-102.24
Dipole, Da:	2.89
IP(EA), eV:	-9.34(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-1-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-(pyrazin-2-ylmethyl)pyrrolidin-3-ol

Drug info:

PubChemData

Smile

C1CNC(=O)CCC2=CN(CCOC3=CC=CC(=C3)CC(=O)N4CCOC1C4)N=N2

DOS

IR

Vibrations