Geometry & MOs

Info

ID:	421885
PubChem CID:	135116772
Reduced:	ClN3O4C18H24 (1)
Stoich.:	AB3C4D18E24 (1)
Weight, g/mol:	327.158292
ΔH_f, kcal/mol:	-121.92
Dipole, Da:	6.3
IP(EA), eV:	-9.25(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]acetic acid

Drug info:

PubChemData

Smile

CC(C(C)(C)O)NC(=O)C1=C(ON=C1NCCOC)C2=CC=C(C=C2)Cl

DOS

IR

Vibrations