Geometry & MOs

Info

ID:

64618

PubChem CID:

29203310

Reduced:

BrO2N3C21H23 (1)

Stoich.:

AB2C3D21E23 (1)

Weight, g/mol:

486.101621

ΔHf, kcal/mol:

25.42

Dipole, Da:

17.48

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.151116

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-N-[(2S)-4-methylsulfonyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C=CC(=C2)Br)C(=O)N3CC[NH+](CC3)CCC4=CC=NC=C4

DOS

IR

Vibrations