Geometry & MOs

Info

ID:

314212

PubChem CID:

126620934

Reduced:

SO3N7H25C27 (1)

Stoich.:

AB3C7D25E27 (1)

Weight, g/mol:

511.179044

ΔHf, kcal/mol:

66.14

Dipole, Da:

2.91

IP(EA), eV:

 -8.44(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[6-morpholin-4-yl-12-(thiomorpholin-4-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]-1H-indole-3-carbonitrile

Drug info:

PubChemData

Smile

C1COCCN1C2=NC(=NC3=C2OC4=C3C=C(C=N4)CN5CCS(=O)CC5)C6=C7C(=CC=C6)NC=C7C#N

DOS

IR

Vibrations