Geometry & MOs

Info

ID:

85110

PubChem CID:

49871837

Reduced:

O4N11C37H37 (1)

Stoich.:

A4B11C37D37 (1)

Weight, g/mol:

711.296931

ΔHf, kcal/mol:

4.94

Dipole, Da:

6.65

IP(EA), eV:

 -8.68(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C3=NC4=C(N3)C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N=C(N7)[C@@H]8CCCN8C(=O)CC9=NNN=N9

DOS

IR

Vibrations