Geometry & MOs

Info

ID:	132383
PubChem CID:	51354142
Reduced:	O2C15H18 (1)
Stoich.:	A2B15C18 (1)
Weight, g/mol:	513.248838
ΔH_f, kcal/mol:	-66.24
Dipole, Da:	3.09
IP(EA), eV:	-9.26(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]phenyl]-4-methylpiperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=C(OC(C1=O)(C)C)C(C)C2=CC=CC=C2

DOS

IR

Vibrations