Geometry & MOs

Info

ID:

59491

PubChem CID:

24875116

Reduced:

O3N11H23C24 (1)

Stoich.:

A3B11C23D24 (1)

Weight, g/mol:

491.173959

ΔHf, kcal/mol:

125.17

Dipole, Da:

8.9

IP(EA), eV:

 -9.11(-1.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-(13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-3-phenylurea

Drug info:

PubChemData

Smile

C[C@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=CN=N4)OC)C5=NN=NN5C6=CC=CC=C6

DOS

IR

Vibrations