Geometry & MOs

Info

ID:	376141
PubChem CID:	134222144
Reduced:	BrOF3N3C27H29 (1)
Stoich.:	ABC3D3E27F29 (1)
Weight, g/mol:	469.095997
ΔH_f, kcal/mol:	-152.25
Dipole, Da:	3.54
IP(EA), eV:	-9.36(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-1-[2,3-dichloro-5-[(E)-1-hydroxy-4-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)but-3-en-2-yl]phenyl]pyrimidin-2-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1C)C)C(/C=C/C2=CC(=C(C=C2)C(=O)NC3CCN(CC3)CC#N)Br)C(F)(F)F

DOS

IR

Vibrations