Geometry & MOs

Info

ID:

393104

PubChem CID:

135019382

Reduced:

NO10C15H27 (1)

Stoich.:

AB10C15D27 (1)

Weight, g/mol:

671.136887

ΔHf, kcal/mol:

-446.51

Dipole, Da:

4.85

IP(EA), eV:

 -10.12(-0.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

18-(carboxymethyl)-18-azaheptadecacyclo[11.8.7.73,5.39,26.315,20.111,28.016,20.07,37.022,33.023,42.024,40.025,34.027,35.029,31.030,39.032,38.036,41]dotetraconta-3(42),4,7(37),8,11(29),12,14,22(33),23,25,27,30,32(38),34,36(41),39-hexadecaene-17,19-dicarboxylic acid

Drug info:

PubChemData

Smile

CC(=O)COCC(=O)NCCOCCO[C@H]1C(C([C@@H]([C@H](O1)CO)O)O)O

DOS

IR

Vibrations