Geometry & MOs

Info

ID:	443772
PubChem CID:	135259968
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	392.209993
ΔH_f, kcal/mol:	-39.12
Dipole, Da:	5.21
IP(EA), eV:	-8.51(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[[(3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-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(=O)O)C)C(=S)NC3=CC=CC(=C3)C

DOS

IR

Vibrations