Geometry & MOs

Info

ID:	49950
PubChem CID:	11538283
Reduced:	OF4N5C17H21 (1)
Stoich.:	AB4C5D17E21 (1)
Weight, g/mol:	387.186815
ΔH_f, kcal/mol:	-211.28
Dipole, Da:	8.86
IP(EA), eV:	-9.3(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-hydroxy-3-methyl-4-(4-pyridin-4-ylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one

Drug info:

PubChemData

Smile

C1CN(C[C@H]1F)C(=O)[C@@H]2C[C@@H](CN2)N3CCC4=NC(=NC=C4C3)C(F)(F)F

DOS

IR

Vibrations