Geometry & MOs

Info

ID:

188788

PubChem CID:

77766105

Reduced:

O4N5C17H19 (1)

Stoich.:

A4B5C17D19 (1)

Weight, g/mol:

575.26962

ΔHf, kcal/mol:

0.17

Dipole, Da:

10.36

IP(EA), eV:

 -9.46(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)methylideneamino]-1-[2-(dimethylamino)ethyl]guanidine;hydroiodide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C(=C1)C)[N+](=O)[O-])C2=NC(=O)C3C(=NN(C3=N2)C)C

DOS

IR

Vibrations