Geometry & MOs

Info

ID:	443790
PubChem CID:	135259994
Reduced:	O2N4C25H30 (1)
Stoich.:	A2B4C25D30 (1)
Weight, g/mol:	461.267842
ΔH_f, kcal/mol:	-13.17
Dipole, Da:	6.88
IP(EA), eV:	-9.06(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[[(2R,6S)-2,6-dimethyl-4-[3-(pyrrolidin-1-ylmethyl)benzoyl]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)CC3=CC=CC=C3N4C=CN=C4C

DOS

IR

Vibrations