Geometry & MOs

Info

ID:	446291
PubChem CID:	135273836
Reduced:	O2N6C27H38 (1)
Stoich.:	A2B6C27D38 (1)
Weight, g/mol:	438.237939
ΔH_f, kcal/mol:	-3.25
Dipole, Da:	4.74
IP(EA), eV:	-8.67(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-methanimidoyl-5-[[2-methoxy-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]amino]-2-methylphenyl]piperidin-3-ol

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1C2CCN(CC2)C3COC3)NC4=NC(=NC(C4)N5CC6CCC(C5)O6)C)C=N

DOS

IR

Vibrations