Geometry & MOs

Info

ID:	200592
PubChem CID:	79415342
Reduced:	SBr2N2O2H10C13 (1)
Stoich.:	AB2C2D2E10F13 (1)
Weight, g/mol:	209.177964
ΔH_f, kcal/mol:	7.97
Dipole, Da:	5.41
IP(EA), eV:	-8.8(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-hydroxy-2,5-dimethylcyclohexyl)pentanenitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1Br)OC2=CC=CC(=N2)C(=S)N)Br

DOS

IR

Vibrations