Geometry & MOs

Info

ID:	447689
PubChem CID:	135284802
Reduced:	BrFNO3C18H27 (1)
Stoich.:	ABCD3E18F27 (1)
Weight, g/mol:	534.13789
ΔH_f, kcal/mol:	-188.71
Dipole, Da:	3.84
IP(EA), eV:	-9.11(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-bromo-2-[methyl-(1-methylpiperidin-4-yl)amino]-4-(3-phenoxyanilino)-6H-pyrido[4,3-d]pyrimidin-5-one

Drug info:

PubChemData

Smile

C[C@@H](CC(C)(C)N(C(=O)O)C(C)(C)C)COC1=C(C=C(C=C1)Br)F

DOS

IR

Vibrations