Geometry & MOs

Info

ID:

427736

PubChem CID:

135161858

Reduced:

N3O4C22H39 (1)

Stoich.:

A3B4C22D39 (1)

Weight, g/mol:

385.147843

ΔHf, kcal/mol:

-198.5

Dipole, Da:

4.63

IP(EA), eV:

 -9.04(0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3aR,7aS)-3-(2-chloroethyl)-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-methyl-4-(methylamino)-1-oxo-3a,4,5,6-tetrahydro-1-benzothiophen-7-one

Drug info:

PubChemData

Smile

CCOC(=O)N1CCC2(C1)CC(C2)N3CCC(CC3)N(C=O)C(COC)C(C)C

DOS

IR

Vibrations