Geometry & MOs

Info

ID:	190184
PubChem CID:	77963501
Reduced:	OF2N6H19C22 (1)
Stoich.:	AB2C6D19E22 (1)
Weight, g/mol:	324.23006
ΔH_f, kcal/mol:	28.19
Dipole, Da:	8.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.355517
Charge, e:	0

Chem-info

IUPAC name:

10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,7,17-tetrol

Drug info:

PubChemData

Smile

C1CC(=C2C=CC(=O)C=C2)NNC1C[N+]3=CN=C4C(=C3)NC(=N4)C5=C(C(=CC=C5)F)F

DOS

IR

Vibrations