Geometry & MOs

Info

ID:	138219
PubChem CID:	52329282
Reduced:	ClOSN4H21C26 (1)
Stoich.:	ABCD4E21F26 (1)
Weight, g/mol:	380.221226
ΔH_f, kcal/mol:	102.25
Dipole, Da:	5.25
IP(EA), eV:	-8.33(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]benzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@H]2[C@@H]3[C@H](OC4=CC=CC=C4C3=NC5=NC(=NN25)SC)C6=CC(=CC=C6)Cl

DOS

IR

Vibrations