Geometry & MOs

Info

ID:	237949
PubChem CID:	92722992
Reduced:	BrSO2N3H16C20 (1)
Stoich.:	ABC2D3E16F20 (1)
Weight, g/mol:	423.215806
ΔH_f, kcal/mol:	11.39
Dipole, Da:	6.28
IP(EA), eV:	-9.21(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(3,4-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one

Drug info:

PubChemData

Smile

C1C2=CC=CC=C2C(=O)N1[C@H](CC(=O)NC3=NC=C(C=C3)Br)C4=CC=CS4

DOS

IR

Vibrations