Geometry & MOs

Info

ID:

296848

PubChem CID:

117596513

Reduced:

ClFN4O8H66C70 (1)

Stoich.:

ABC4D8E66F70 (1)

Weight, g/mol:

512.219889

ΔHf, kcal/mol:

-204.19

Dipole, Da:

19.12

IP(EA), eV:

 -7.89(-2.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone;3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=CC=CC=C2)C)C=CC3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])O)C(=O)O

DOS

IR

Vibrations