Geometry & MOs

Info

ID:	244613
PubChem CID:	99368239
Reduced:	BrN3O3C18H20 (1)
Stoich.:	AB3C3D18E20 (1)
Weight, g/mol:	400.156912
ΔH_f, kcal/mol:	-69.28
Dipole, Da:	4.76
IP(EA), eV:	-9.14(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(4-acetamidophenyl)sulfanyl-N-[2-[methyl(pyridin-3-ylmethyl)amino]-2-oxoethyl]propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NCC(=O)N(C)CC1=CN=CC=C1)OC2=CC=C(C=C2)Br

DOS

IR

Vibrations