Geometry & MOs

Info

ID:

180645

PubChem CID:

76664110

Reduced:

NO22C40H59 (1)

Stoich.:

AB22C40D59 (1)

Weight, g/mol:

402.157957

ΔHf, kcal/mol:

-974.36

Dipole, Da:

8.27

IP(EA), eV:

 -9.85(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-(4-acetylphenyl)-13-methyl-2-oxa-4,14-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaen-9-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CC1CC(CC(C1OC2C(C(C(C(O2)C)O)O)O)OC3C(C(C(C(O3)CO)O)OC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)OC)OC(=O)C5=CC=CC=C5)C(=O)OC

DOS

IR

Vibrations