Geometry & MOs

Info

ID:	32336
PubChem CID:	6436571
Reduced:	ClN2O9C40H49 (1)
Stoich.:	AB2C9D40E49 (1)
Weight, g/mol:	520.212885
ΔH_f, kcal/mol:	-318.53
Dipole, Da:	7.33
IP(EA), eV:	-8.56(-1.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-but-2-enedioic acid;1-[3-(4-chlorophenyl)-3-phenylpropyl]-4-(2-methylphenyl)piperazine

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)CN2CCN(CC2)CCCCOC(C3=CC=C(C=C3)Cl)C4=CC=CC=C4)(C)C.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O

DOS

IR

Vibrations