Geometry & MOs

Info

ID:

132560

PubChem CID:

51378612

Reduced:

BrFNO4H18C22 (1)

Stoich.:

ABCD4E18F22 (1)

Weight, g/mol:

535.192963

ΔHf, kcal/mol:

-107.29

Dipole, Da:

8.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768489

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(4R,4aR)-3-cyano-5-oxo-4-(4-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CN2[C@@H](C(=C(C3=CC=C(C=C3)F)[O-])C(=O)C2=O)C4=CC(=CC=C4)Br

DOS

IR

Vibrations