Geometry & MOs

Info

ID:	443757
PubChem CID:	135259935
Reduced:	O2N3C28H37 (1)
Stoich.:	A2B3C28D37 (1)
Weight, g/mol:	478.294391
ΔH_f, kcal/mol:	-37.23
Dipole, Da:	7.37
IP(EA), eV:	-8.86(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(3S,5R)-4-[3-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic 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)CN4CCCC4

DOS

IR

Vibrations