Geometry & MOs

Info

ID:	445774
PubChem CID:	135269459
Reduced:	ClN4O4C25H29 (1)
Stoich.:	AB4C4D25E29 (1)
Weight, g/mol:	478.11172
ΔH_f, kcal/mol:	-100.74
Dipole, Da:	2.56
IP(EA), eV:	-8.64(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

Drug info:

PubChemData

Smile

CCCCN1C(=O)C2=C(N=C(N2CC3=CC=C(C=C3)Cl)OC4=CC=CC=C4OC)N(C1(C)O)C

DOS

IR

Vibrations