Geometry & MOs

Info

ID:	216878
PubChem CID:	85086919
Reduced:	NSO3C16H25 (1)
Stoich.:	ABC3D16E25 (1)
Weight, g/mol:	311.107692
ΔH_f, kcal/mol:	-146.64
Dipole, Da:	4.18
IP(EA), eV:	-9.23(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-chloro-4-methyl-6-phenyloxan-2-yl)benzonitrile

Drug info:

PubChemData

Smile

CC(C)C(CC(=O)N1C(=S)OC2C13CCC(C2)C3(C)C)O

DOS

IR

Vibrations