Geometry & MOs

Info

ID:

185472

PubChem CID:

77302682

Reduced:

ClF3O6N9C44H51 (1)

Stoich.:

AB3C6D9E44F51 (1)

Weight, g/mol:

880.389509

ΔHf, kcal/mol:

-352.75

Dipole, Da:

6.67

IP(EA), eV:

 -8.51(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[5-[[2-fluoro-4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-5-(trifluoromethoxy)phenyl]carbamoyl]pyridin-2-yl]-2,5-dimethylpiperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1CN(CCN1C2=NC=C(C=C2)C(=O)NC3=C(C=C(C(=C3)OC(F)(F)F)C4=CC=C(C=C4)C5=CN=C(N5)C6CCCN6C(=O)C(C(C)C)NC(=O)OC)Cl)C(=O)C7(CCCN7)C

DOS

IR

Vibrations