Geometry & MOs

Info

ID:

430041

PubChem CID:

135170098

Reduced:

O3C20H32 (1)

Stoich.:

A3B20C32 (1)

Weight, g/mol:

562.348067

ΔHf, kcal/mol:

-166.66

Dipole, Da:

4.25

IP(EA), eV:

 -9.22(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

13-methyl-6-(3-methyl-1-bicyclo[3.3.1]nonanyl)-4-(3-methyl-3-bicyclo[3.3.1]nonanyl)tetracyclo[9.3.1.02,9.03,8]pentadeca-1(14),3(8),4,6-tetraene-7-sulfonic acid

Drug info:

PubChemData

Smile

CCCC(C1=CC=C(C=C1)OC(=O)C(C)(CC(C)C)C(C)C)O

DOS

IR

Vibrations