Geometry & MOs

Info

ID:	49896
PubChem CID:	11534178
Reduced:	BrN2O4C8H12 (2)
Stoich.:	AB2C4D8E12 (2)
Weight, g/mol:	559.202942
ΔH_f, kcal/mol:	-303.13
Dipole, Da:	2.58
IP(EA), eV:	-9.67(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-chloro-6-[4-[6-(3-chloro-4-fluorophenyl)-2-(4-propylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]pyridin-3-yl]methanol

Drug info:

PubChemData

Smile

CC(=O)NNC(=O)[C@H](OC/C=C/Br)[C@H](O)[C@@H](O)[C@@H](OC/C=C/Br)C(=O)NNC(=O)C

DOS

IR

Vibrations