Geometry & MOs

Info

ID:

180343

PubChem CID:

76617360

Reduced:

S2O3N4C22H22 (1)

Stoich.:

A2B3C4D22E22 (1)

Weight, g/mol:

901.459893

ΔHf, kcal/mol:

-43.71

Dipole, Da:

3.44

IP(EA), eV:

 -8.57(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-acetamido-N-[9'-[3-(diaminomethylideneamino)propyl]-12'-(1H-indol-3-ylmethyl)-2',8',11',14',17'-pentaoxospiro[1,3-dihydroindene-2,15'-1,7,10,13,16-pentazabicyclo[16.3.0]henicosane]-3'-yl]-3-phenylpropanamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C3C(NCNC3S1)N(C(=O)N2)C4=CC=C(C=C4)SC5=CC=CC=C5

DOS

IR

Vibrations