Geometry & MOs

Info

ID:	27628
PubChem CID:	822694
Reduced:	N2O4H14C19 (1)
Stoich.:	A2B4C14D19 (1)
Weight, g/mol:	289.044046
ΔH_f, kcal/mol:	12.37
Dipole, Da:	4.02
IP(EA), eV:	-9.26(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-chloro-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=NC(=CC=CC3=CC=CC=C3[N+](=O)[O-])C(=O)O2

DOS

IR

Vibrations