Geometry & MOs

Info

ID:	135439
PubChem CID:	51870804
Reduced:	ClN2O2H23C24 (1)
Stoich.:	AB2C2D23E24 (1)
Weight, g/mol:	460.108437
ΔH_f, kcal/mol:	-33.14
Dipole, Da:	5.43
IP(EA), eV:	-9.54(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1Cl)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations