Geometry & MOs

Info

ID:

148088

PubChem CID:

53787750

Reduced:

NSO8H19C21 (1)

Stoich.:

ABC8D19E21 (1)

Weight, g/mol:

694.431888

ΔHf, kcal/mol:

-229.01

Dipole, Da:

6.25

IP(EA), eV:

 -9.2(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5-(3,5-dimethyltriazolidin-1-yl)-2-methoxyphenyl]-[3-[2-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]ethyl]-3-phenylpyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCOC(=O)OC1=C(C=C(C=C1)C=C(C#N)C(=O)OCC2=CSC=C2)OC(=O)OCC

DOS

IR

Vibrations