Geometry & MOs

Info

ID:	443721
PubChem CID:	135259848
Reduced:	N2O2C23H28 (1)
Stoich.:	A2B2C23D28 (1)
Weight, g/mol:	406.189257
ΔH_f, kcal/mol:	-30.69
Dipole, Da:	7.3
IP(EA), eV:	-8.85(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[[(2S,6R)-4-(3-formylbenzoyl)-2,6-dimethylpiperazin-1-yl]methyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=C(C=C2)/C=C/C(=O)O)C)CC3=CC=CC=C3

DOS

IR

Vibrations