Geometry & MOs

Info

ID:

184093

PubChem CID:

77107252

Reduced:

F3O4N9H30C34 (1)

Stoich.:

A3B4C9D30E34 (1)

Weight, g/mol:

950.390908

ΔHf, kcal/mol:

-161.55

Dipole, Da:

6.83

IP(EA), eV:

 -8.63(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[1-fluoro-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[5-(methoxymethyl)-1,3-thiazol-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)NC2=NC=CC(=C2)C(F)(F)F)C3=C4C(=NC=CN4C(=N3)[C@@H]5CC[C@H]6CN(CC(=O)N6C5)C(=O)C7=CC=NC=C7)N

DOS

IR

Vibrations