Geometry & MOs

Info

ID:	443806
PubChem CID:	135260031
Reduced:	N3O3C20H23 (1)
Stoich.:	A3B3C20D23 (1)
Weight, g/mol:	342.169191
ΔH_f, kcal/mol:	-68.03
Dipole, Da:	3.0
IP(EA), eV:	-9.48(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-3,5-dimethyl-4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]methyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1C(=O)C2=CC=NC=C2)C)CC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations