Geometry & MOs

Info

ID:

214461

PubChem CID:

85083077

Reduced:

N5O13C19H31 (1)

Stoich.:

A5B13C19D31 (1)

Weight, g/mol:

537.156971

ΔHf, kcal/mol:

-594.86

Dipole, Da:

6.5

IP(EA), eV:

 -10.07(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[[4-methyl-6-(sulfanylmethyl)pyrimidin-2-yl]amino]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

Drug info:

PubChemData

Smile

C(CC(=O)O)C(C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)N

DOS

IR

Vibrations