Geometry & MOs

Info

ID:	305835
PubChem CID:	124971243
Reduced:	ON6C15H18 (1)
Stoich.:	AB6C15D18 (1)
Weight, g/mol:	466.156243
ΔH_f, kcal/mol:	30.88
Dipole, Da:	6.29
IP(EA), eV:	-9.08(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[(2S)-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

CC(=O)N1CCCC[C@@H]1C2=NC(=NC=C2)NC3=CN=CN=C3

DOS

IR

Vibrations