Geometry & MOs

Info

ID:	374338
PubChem CID:	131327004
Reduced:	ISO3H7C11 (1)
Stoich.:	ABC3D7E11 (1)
Weight, g/mol:	208.044819
ΔH_f, kcal/mol:	-47.98
Dipole, Da:	3.99
IP(EA), eV:	-9.21(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(cyanomethyl)-4-(difluoromethyl)-2-hydroxybenzonitrile

Drug info:

PubChemData

Smile

COC(=O)C1=C(C2=C(C=C1)SC=C2I)C=O

DOS

IR

Vibrations