Geometry & MOs

Info

ID:	317682
PubChem CID:	126644995
Reduced:	ClNSO3H14C17 (1)
Stoich.:	ABCD3E14F17 (1)
Weight, g/mol:	282.137971
ΔH_f, kcal/mol:	-65.38
Dipole, Da:	2.52
IP(EA), eV:	-9.17(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-amino-4-[(3-ethyl-4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

COC(=O)CCC1=CC=C(C=C1)OC2=NC3=C(S2)C=C(C=C3)Cl

DOS

IR

Vibrations