Geometry & MOs

Info

ID:	325965
PubChem CID:	126685824
Reduced:	ClO3C11H13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	476.264822
ΔH_f, kcal/mol:	-101.38
Dipole, Da:	4.0
IP(EA), eV:	-8.68(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-[3-[[4-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]-1,3-oxazol-2-yl]-3-propan-2-ylpiperazin-2-one

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C(=O)CCl)OC

DOS

IR

Vibrations