Geometry & MOs

Info

ID:	50441
PubChem CID:	12012978
Reduced:	SN2O4H14C17 (1)
Stoich.:	AB2C4D14E17 (1)
Weight, g/mol:	232.14633
ΔH_f, kcal/mol:	-70.17
Dipole, Da:	4.48
IP(EA), eV:	-8.8(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[(1R)-1-hydroxyethyl]-2-phenylcycloheptan-1-one

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)CCN3C(=NC4=C(C3=O)SC=C4)C2=O)OC

DOS

IR

Vibrations