Geometry & MOs

Info

ID:

436925

PubChem CID:

135213002

Reduced:

SN3O4C36H53 (1)

Stoich.:

AB3C4D36E53 (1)

Weight, g/mol:

573.227298

ΔHf, kcal/mol:

-128.89

Dipole, Da:

2.39

IP(EA), eV:

 -8.74(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

Drug info:

PubChemData

Smile

CC1C(C(ON1C2CCCCCC2)C)S(=O)(=O)N3CCCCN4[C@@H](C3)[C@@H](C4COC)C5=CC=C(C=C5)C6=CC=CC(=C6C)C

DOS

IR

Vibrations