Geometry & MOs

Info

ID:	443683
PubChem CID:	135259758
Reduced:	O2N3C29H43 (1)
Stoich.:	A2B3C29D43 (1)
Weight, g/mol:	381.205242
ΔH_f, kcal/mol:	-49.55
Dipole, Da:	5.09
IP(EA), eV:	-8.75(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-4-(benzylcarbamoyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)C(=O)NO)C)CC3=CCC(=CC3)C4CCC(CC4)(C)C

DOS

IR

Vibrations