Geometry & MOs

Info

ID:

323287

PubChem CID:

126673995

Reduced:

F3S3N6O9C32H43 (1)

Stoich.:

A3B3C6D9E32F43 (1)

Weight, g/mol:

575.170177

ΔHf, kcal/mol:

-451.39

Dipole, Da:

10.17

IP(EA), eV:

 -8.41(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2,6-difluorophenyl)methylsulfanyl-(4-fluoroanilino)methylidene]amino]-5-(3,4-dimethoxy-N-methylanilino)-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CN(C1=CC(=C(C=C1)OC)OC)C2=C(NC(=N2)SCC3=C(C=C(C=C3F)OCCCN(CCS(=O)(=O)[O-])CCS(=O)(=O)[O-])F)C4=CC=C(C=C4)F.[NH4+].[NH4+]

DOS

IR

Vibrations