Geometry & MOs

Info

ID:

161877

PubChem CID:

57392912

Reduced:

BrClNOSH11C17 (1)

Stoich.:

ABCDEF11G17 (1)

Weight, g/mol:

524.24975

ΔHf, kcal/mol:

50.3

Dipole, Da:

5.04

IP(EA), eV:

 -9.4(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-3-phenyl-2-sulfanylidenequinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC2=NC(=C(C=C2C=C1)/C=C/C(=O)C3=C(C=CS3)Br)Cl

DOS

IR

Vibrations