Geometry & MOs

Info

ID:

314216

PubChem CID:

126620940

Reduced:

ClNSO2C5H8 (1)

Stoich.:

ABCD2E5F8 (1)

Weight, g/mol:

449.092453

ΔHf, kcal/mol:

-60.71

Dipole, Da:

4.24

IP(EA), eV:

 -10.08(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S)-5-[(4-chloro-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-12-yl)methyl]-2lambda6-thia-5-azabicyclo[2.2.1]heptane 2,2-dioxide

Drug info:

PubChemData

Smile

C1[C@H]2CN([C@@H]1CS2(=O)=O)Cl

DOS

IR

Vibrations