Geometry & MOs

Info

ID:	139822
PubChem CID:	52602083
Reduced:	N2O3C16H25 (1)
Stoich.:	A2B3C16D25 (1)
Weight, g/mol:	339.186815
ΔH_f, kcal/mol:	-98.42
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755278
Charge, e:	0

Chem-info

IUPAC name:

2-[(2,5-dimethylphenyl)methylsulfonyl]-N-[(2R)-heptan-2-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CNC(=O)C[NH+]2CCC(CC2)CO

DOS

IR

Vibrations