Geometry & MOs

Info

ID:	135764
PubChem CID:	51930680
Reduced:	N3O7C21H25 (1)
Stoich.:	A3B7C21D25 (1)
Weight, g/mol:	380.209993
ΔH_f, kcal/mol:	-205.28
Dipole, Da:	7.93
IP(EA), eV:	-9.74(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methoxy-5-methylphenyl)-4-[(2S)-4-methyl-2-phenylpiperazin-1-yl]butane-1,4-dione

Drug info:

PubChemData

Smile

COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCN3C4=C(C=C(C=C4)[N+](=O)[O-])OC3=O

DOS

IR

Vibrations