Geometry & MOs

Info

ID:

314213

PubChem CID:

126620935

Reduced:

SO2N7H25C27 (1)

Stoich.:

AB2C7D25E27 (1)

Weight, g/mol:

417.102624

ΔHf, kcal/mol:

91.05

Dipole, Da:

5.58

IP(EA), eV:

 -8.61(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COCCN1C2=NC(=NC3=C2OC4=C3C=C(C=N4)CN5CCSCC5)C6=C7C(=CC=C6)NC=C7C#N

DOS

IR

Vibrations