Geometry & MOs

Info

ID:

313508

PubChem CID:

126615183

Reduced:

SF2N3O6C26H31 (1)

Stoich.:

AB2C3D6E26F31 (1)

Weight, g/mol:

523.195249

ΔHf, kcal/mol:

-261.03

Dipole, Da:

4.18

IP(EA), eV:

 -7.36(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1R)-1-[[3,5-difluoro-4-(trimethyl-lambda4-sulfanyl)phenyl]carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]butanoic acid

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)[C@@H](N(CC2)C(=O)N3CC(C3)OCC(=O)O)C(=O)NC4=CC(=C(C(=C4)F)S(C)(C)C)F

DOS

IR

Vibrations