Geometry & MOs

Info

ID:	186231
PubChem CID:	77406161
Reduced:	OCl2N5H19C21 (1)
Stoich.:	AB2C5D19E21 (1)
Weight, g/mol:	462.157306
ΔH_f, kcal/mol:	59.88
Dipole, Da:	3.57
IP(EA), eV:	-8.67(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(4-methylsulfonylpiperazin-1-yl)-3-[[4-(pyridin-4-ylmethoxy)benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1C(C2NC(=CC(=O)N2N1)NCC3=CC=C(C=C3)C#N)C4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations