Geometry & MOs

Info

ID:

180289

PubChem CID:

76608623

Reduced:

ON3C12H13 (2)

Stoich.:

AB3C12D13 (2)

Weight, g/mol:

537.159692

ΔHf, kcal/mol:

25.75

Dipole, Da:

4.1

IP(EA), eV:

 -9.19(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[(4-fluoro-17-hydroxy-3-isocyano-12-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)methyl]phenyl] trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CN1C(NC(CC1=O)C2=NC=NC=C2)N3CCOC(C3)C4=CC=CC(=C4)C5=CC=NC=C5

DOS

IR

Vibrations