Geometry & MOs

Info

ID:	49204
PubChem CID:	11528908
Reduced:	NO4C13H15 (1)
Stoich.:	AB4C13D15 (1)
Weight, g/mol:	249.100108
ΔH_f, kcal/mol:	-140.38
Dipole, Da:	3.93
IP(EA), eV:	-9.39(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[(R)-hydroxy-(2-nitrophenyl)methyl]cyclohexan-1-one

Drug info:

PubChemData

Smile

CCCC1=NC2=C(C(=CC(=C2)OC)OC)C(=O)O1

DOS

IR

Vibrations