Geometry & MOs

Info

ID:	81833
PubChem CID:	49855230
Reduced:	FO3N4C35H39 (1)
Stoich.:	AB3C4D35E39 (1)
Weight, g/mol:	345.092498
ΔH_f, kcal/mol:	-108.3
Dipole, Da:	7.16
IP(EA), eV:	-8.63(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[[2,2-difluoro-8-(1-hydroxyethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1F)CC2=C(N3C=CC=CC3=C2C4=CC=CC=C4)C(=O)N5CCN[C@H](C5)CC(=O)NCC6CCOCC6

DOS

IR

Vibrations