Geometry & MOs

Info

ID:

85129

PubChem CID:

49872009

Reduced:

ClSN2O3H23C29 (1)

Stoich.:

ABC2D3E23F29 (1)

Weight, g/mol:

718.322731

ΔHf, kcal/mol:

5.2

Dipole, Da:

6.34

IP(EA), eV:

 -9.06(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)O)OC1=CC=CC(=C1)C2=CC=CC=C2C3=NN(C(=C3)C4=CC=CS4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations