Geometry & MOs

Info

ID:

45059

PubChem CID:

10507612

Reduced:

N2S2O5C31H44 (1)

Stoich.:

A2B2C5D31E44 (1)

Weight, g/mol:

592.235808

ΔHf, kcal/mol:

-223.35

Dipole, Da:

12.32

IP(EA), eV:

 -8.73(-0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(4-nitrophenyl)piperazin-1-yl]benzamide

Drug info:

PubChemData

Smile

CCSC[C@H](CC1CCCCC1)NCC2=CC(=C(C=C2)C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O)C3=CC=CC=C3C

DOS

IR

Vibrations