Geometry & MOs

Info

ID:	231421
PubChem CID:	87573664
Reduced:	NSO9C34H45 (1)
Stoich.:	ABC9D34E45 (1)
Weight, g/mol:	328.142307
ΔH_f, kcal/mol:	-329.57
Dipole, Da:	5.63
IP(EA), eV:	-8.7(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(1S,2R)-2-prop-2-ynoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidine-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CCC1(C2=CC(=C(C=C2CC[NH+]1C)OC)OC)CC3=CC(=C(C=C3)OC)OC.C1=CC=C(C=C1)S(=O)(=O)[O-]

DOS

IR

Vibrations