Geometry & MOs

Info

ID:

313503

PubChem CID:

126615147

Reduced:

SF2N4O5C23H24 (1)

Stoich.:

AB2C4D5E23F24 (1)

Weight, g/mol:

544.165506

ΔHf, kcal/mol:

-158.15

Dipole, Da:

5.6

IP(EA), eV:

 -7.46(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(1R)-6-(2,2-difluoroethoxy)-1-[[3,5-difluoro-4-(trimethyl-lambda4-sulfanyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

COC1=NC2=C(C=C1)[C@@H](N(CC2)C(=O)C3=CC(=O)NO3)C(=O)NC4=CC(=C(C(=C4)F)S(C)(C)C)F

DOS

IR

Vibrations