Geometry & MOs

Info

ID:	271487
PubChem CID:	103680772
Reduced:	O3N4C9H16 (1)
Stoich.:	A3B4C9D16 (1)
Weight, g/mol:	276.046569
ΔH_f, kcal/mol:	-40.51
Dipole, Da:	11.32
IP(EA), eV:	-9.11(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-4-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC(=C(N1C)NC(C)CCO)[N+](=O)[O-]

DOS

IR

Vibrations