Geometry & MOs

Info

ID:

41178

PubChem CID:

8145405

Reduced:

FO2N4C17H24 (1)

Stoich.:

AB2C4D17E24 (1)

Weight, g/mol:

419.330048

ΔHf, kcal/mol:

-88.26

Dipole, Da:

4.41

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757447

Charge, e:

 0

Chem-info

IUPAC name:

4-[(Z)-[(Z)-[(5R,8S,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinylidene]methyl]-N,N-dimethylaniline

Drug info:

PubChemData

Smile

CCC[C@@H]1C(=O)N(C(=O)N1)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations