Geometry & MOs

Info

ID:

424947

PubChem CID:

135124535

Reduced:

SO5N6C37H50 (1)

Stoich.:

AB5C6D37E50 (1)

Weight, g/mol:

455.180919

ΔHf, kcal/mol:

-146.79

Dipole, Da:

5.82

IP(EA), eV:

 -8.42(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6aR,7R,10aS)-2-[2-(fluoromethyl)pyridin-4-yl]-4-(2-fluorophenyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrophenanthridine-9-carbonitrile

Drug info:

PubChemData

Smile

CCC1CN(S(C2=CC=CC=C2O1)(O)O)CC3=C(C=CC(=C3)[C@@H](C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)(C)NC(=O)CCCNC(=O)C)C

DOS

IR

Vibrations