Geometry & MOs

Info

ID:

310656

PubChem CID:

126584128

Reduced:

BrFSN3O3C20H27 (1)

Stoich.:

ABCD3E3F20G27 (1)

Weight, g/mol:

484.205674

ΔHf, kcal/mol:

-138.46

Dipole, Da:

4.3

IP(EA), eV:

 -8.95(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[(1R,5S,6S)-8-amino-1-hydroxy-5,6,9,9-tetramethyl-1lambda4-thia-2,7-diazacyclonona-1,7-dien-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@]1([C@H]2CCN=[S@@]2(=O)C(C(=N1)NC(=O)OC(C)(C)C)(C)C)C3=C(C=CC(=C3)Br)F

DOS

IR

Vibrations