Geometry & MOs

Info

ID:

232366

PubChem CID:

87576079

Reduced:

SN4O30C50H71 (2)

Stoich.:

AB4C30D50E71 (2)

Weight, g/mol:

444.148535

ΔHf, kcal/mol:

-2616.06

Dipole, Da:

12.03

IP(EA), eV:

 -8.73(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[(E)-[6-(4-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4-oxo-1,5,6,7-tetrahydroindol-3-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OCC(CO[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=S)NCCN(CCNC(=S)NC(CO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CO[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CO[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CCN=[N+]=[N-])OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations