Geometry & MOs

Info

ID:	198688
PubChem CID:	79137093
Reduced:	BrNSO2C12H12 (1)
Stoich.:	ABCD2E12F12 (1)
Weight, g/mol:	247.100857
ΔH_f, kcal/mol:	-19.55
Dipole, Da:	2.22
IP(EA), eV:	-9.65(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-fluorophenyl)-hydroxymethyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

Drug info:

PubChemData

Smile

C1CC2C(CC1O2)(C#N)C(C3=CC=C(S3)Br)O

DOS

IR

Vibrations