Geometry & MOs

Info

ID:	305836
PubChem CID:	124971307
Reduced:	SN2O5C25H26 (1)
Stoich.:	AB2C5D25E26 (1)
Weight, g/mol:	466.156243
ΔH_f, kcal/mol:	-152.86
Dipole, Da:	3.71
IP(EA), eV:	-8.32(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2R)-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C[C@H](N(C1)CC(=O)NC2=CC3=C(C=C2)OCCCO3)CC4=C(SC5=CC=CC=C54)C(=O)O

DOS

IR

Vibrations