Geometry & MOs

Info

ID:

81026

PubChem CID:

49854266

Reduced:

N3O10C43H43 (1)

Stoich.:

A3B10C43D43 (1)

Weight, g/mol:

400.15537

ΔHf, kcal/mol:

-325.25

Dipole, Da:

7.57

IP(EA), eV:

 -9.7(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-chloro-1-[3-(2-phenylpropan-2-ylamino)propanoyl]-2,3-dihydroindol-3-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H]([C@@](C1C[C@@H]([C@@]3(C2[C@H](C4=C(O3)C=C(OC4=O)C5=CN=CC=C5)O)C)OC(=O)C6=CC=C(C=C6)C#N)(C)C(=O)N[C@@H](CC(=O)OC)C7=CC=CC=C7)O

DOS

IR

Vibrations