Geometry & MOs

Info

ID:	443681
PubChem CID:	135259755
Reduced:	N3O4C29H37 (1)
Stoich.:	A3B4C29D37 (1)
Weight, g/mol:	463.283492
ΔH_f, kcal/mol:	-127.47
Dipole, Da:	6.27
IP(EA), eV:	-8.78(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[[(3R,5S)-3,5-dimethyl-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CC3=CC4=C(C=C3)C=C(N4C(=O)O)C(=O)OCC(C)(C)C

DOS

IR

Vibrations