Geometry & MOs

Info

ID:	132385
PubChem CID:	51354199
Reduced:	N5O5C27H31 (1)
Stoich.:	A5B5C27D31 (1)
Weight, g/mol:	583.21007
ΔH_f, kcal/mol:	-88.02
Dipole, Da:	5.53
IP(EA), eV:	-8.15(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[2-[4-[[4-[3-cyano-4-(oxan-4-yloxy)phenyl]pyrimidin-2-yl]amino]-2-methoxyphenoxy]ethoxy]ethyl]methanesulfonamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)NC2=NC=CC(=N2)C3=CC(=C(C=C3)OC4CCOCC4)C#N)OCCOCCN

DOS

IR

Vibrations