Geometry & MOs

Info

ID:

313509

PubChem CID:

126615187

Reduced:

SF2N3O5C25H31 (1)

Stoich.:

AB2C3D5E25F31 (1)

Weight, g/mol:

522.2

ΔHf, kcal/mol:

-252.98

Dipole, Da:

6.29

IP(EA), eV:

 -7.24(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)[C@@H](N(CC2)C(=O)NCCCC(=O)O)C(=O)NC3=CC(=C(C(=C3)F)S(C)(C)C)F

DOS

IR

Vibrations