Geometry & MOs

Info

ID:	30427
PubChem CID:	841321
Reduced:	ClOF2N2H9C13 (1)
Stoich.:	ABC2D2E9F13 (1)
Weight, g/mol:	291.256215
ΔH_f, kcal/mol:	-94.37
Dipole, Da:	5.91
IP(EA), eV:	-9.07(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,5R,8R,9S,10R,13R,14S,17R)-3-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)F)F)Cl

DOS

IR

Vibrations