Geometry & MOs

Info

ID:

176732

PubChem CID:

76089315

Reduced:

NSO3C8H9 (3)

Stoich.:

ABC3D8E9 (3)

Weight, g/mol:

641.255957

ΔHf, kcal/mol:

-321.11

Dipole, Da:

4.18

IP(EA), eV:

 -9.35(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylsulfanylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

Drug info:

PubChemData

Smile

CC1(C(N2C(S1)CC2=O)C(=O)OCOC(=O)C3C(SC4N3C(=O)C4NC(=O)C(C5=CC=CS5)C(=O)O)(C)C)C

DOS

IR

Vibrations