Geometry & MOs

Info

ID:	443684
PubChem CID:	135259759
Reduced:	N3O3C22H27 (1)
Stoich.:	A3B3C22D27 (1)
Weight, g/mol:	381.205242
ΔH_f, kcal/mol:	-88.89
Dipole, Da:	7.53
IP(EA), eV:	-8.93(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-[(2-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)O)C)C(=O)NCC3=CC=CC=C3

DOS

IR

Vibrations