Geometry & MOs

Info

ID:	202599
PubChem CID:	79696521
Reduced:	OSN2C12H16 (1)
Stoich.:	ABC2D12E16 (1)
Weight, g/mol:	282.138658
ΔH_f, kcal/mol:	23.23
Dipole, Da:	4.24
IP(EA), eV:	-9.4(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chloro-3-methoxyphenyl)-4,4-dimethylcycloheptan-1-ol

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1=CSC(=C1)C#CCN

DOS

IR

Vibrations