Geometry & MOs

Info

ID:	423466
PubChem CID:	135119551
Reduced:	NO2C9H11 (2)
Stoich.:	AB2C9D11 (2)
Weight, g/mol:	383.176644
ΔH_f, kcal/mol:	-100.22
Dipole, Da:	3.81
IP(EA), eV:	-9.42(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-2-(2,5-dimethoxy-4-methylphenyl)sulfonyl-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CCCOC1CCCN(C1)C2=NOC(=C2C(=O)O)C3=CC=CC=C3

DOS

IR

Vibrations