Geometry & MOs

Info

ID:	443698
PubChem CID:	135259779
Reduced:	N3O4C30H39 (1)
Stoich.:	A3B4C30D39 (1)
Weight, g/mol:	478.330777
ΔH_f, kcal/mol:	-139.62
Dipole, Da:	5.76
IP(EA), eV:	-8.68(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[(3R,5S)-4-[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]ethyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](N1CC2=CC=CC=C2)C)CC3=CC4=C(C=C3)N(C(=C4)C(=O)OC(C)C(C)(C)C)C(=O)O

DOS

IR

Vibrations