Geometry & MOs

Info

ID:

85109

PubChem CID:

49871831

Reduced:

SN3O3C14H15 (1)

Stoich.:

AB3C3D14E15 (1)

Weight, g/mol:

699.302999

ΔHf, kcal/mol:

-39.25

Dipole, Da:

3.98

IP(EA), eV:

 -9.22(-1.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(3S,6S,8aS)-5-oxo-3-[6-[4-[2-[(2S)-1-[2-(2H-tetrazol-5-yl)acetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)N2CCC3=C(C2)C=C(S3)C(=O)NO

DOS

IR

Vibrations