Geometry & MOs

Info

ID:	443704
PubChem CID:	135259786
Reduced:	N2O3C17H24 (1)
Stoich.:	A2B3C17D24 (1)
Weight, g/mol:	401.150619
ΔH_f, kcal/mol:	-124.33
Dipole, Da:	4.19
IP(EA), eV:	-9.14(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(2S,6R)-4-[(3-chlorophenyl)carbamoyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCC(=O)N1[C@@H](CN(C[C@@H]1C)CC2=CC=C(C=C2)C(=O)O)C

DOS

IR

Vibrations