Geometry & MOs

Info

ID:

318921

PubChem CID:

126653739

Reduced:

O5N6C27H32 (1)

Stoich.:

A5B6C27D32 (1)

Weight, g/mol:

490.269239

ΔHf, kcal/mol:

-74.22

Dipole, Da:

4.98

IP(EA), eV:

 -8.85(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(2S)-1-[(2S)-2-[5-[4-amino-3-(N-methylanilino)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC(=C(C=C3)[N+](=O)[O-])N(C)C4=CC=CC=C4)NC(=O)OC

DOS

IR

Vibrations