Geometry & MOs

Info

ID:

190649

PubChem CID:

78036072

Reduced:

FO6N8C41H45 (1)

Stoich.:

AB6C8D41E45 (1)

Weight, g/mol:

782.375161

ΔHf, kcal/mol:

-145.79

Dipole, Da:

8.53

IP(EA), eV:

 -8.67(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-ethoxy-1-[2-[6-[4-[2-[2-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-methylcarbamic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)N1C2CC2CC1C3=NC=C(N3)C4=CC=C(C=C4)C#CC5=CC6=C(C(=C5)F)N=C(N6)C7CC8CC8N7C(=O)C(C(C)C)NC(=O)OC)NC(=O)O

DOS

IR

Vibrations