Geometry & MOs

Info

ID:	373777
PubChem CID:	131319990
Reduced:	BrN2O2C11H15 (1)
Stoich.:	AB2C2D11E15 (1)
Weight, g/mol:	222.080456
ΔH_f, kcal/mol:	-87.48
Dipole, Da:	4.35
IP(EA), eV:	-8.91(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-3-hydroxy-2-[(3S)-morpholin-3-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C2C(CCCN2C(=N1)Br)CC(=O)OC

DOS

IR

Vibrations