Geometry & MOs

Info

ID:	371852
PubChem CID:	131275599
Reduced:	ClOSH9C10 (1)
Stoich.:	ABCD9E10 (1)
Weight, g/mol:	224.096106
ΔH_f, kcal/mol:	-33.85
Dipole, Da:	3.17
IP(EA), eV:	-8.74(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-amino-2-hydroxybutyl)-5-fluoro-4-hydroxybenzonitrile

Drug info:

PubChemData

Smile

CC(=O)C1CC2=C(S1)C=CC(=C2)Cl

DOS

IR

Vibrations