Geometry & MOs

Info

ID:

162070

PubChem CID:

57393513

Reduced:

SN2O4C20H37 (1)

Stoich.:

AB2C4D20E37 (1)

Weight, g/mol:

565.351572

ΔHf, kcal/mol:

-143.65

Dipole, Da:

5.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750975

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-7-[2-[2-[(E)-3-ethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

Drug info:

PubChemData

Smile

CCCCCCCC(=O)C1=NC=C(O1)CCCS(=O)(=O)CCC[N+](C)(C)C

DOS

IR

Vibrations