Geometry & MOs

Info

ID:

178765

PubChem CID:

76378658

Reduced:

S2N6O13C30H32 (1)

Stoich.:

A2B6C13D30E32 (1)

Weight, g/mol:

755.327876

ΔHf, kcal/mol:

-438.81

Dipole, Da:

4.98

IP(EA), eV:

 -9.16(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[3-acetamido-5-[7-ethyl-2-[4-(hydroperoxymethyl)phenyl]-4-methyl-3,6-dioxo-3a,4,5,7a-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]penta-1,3,4-trienyl]-7-ethyl-4-methyl-3,6-dioxo-3a,4,5,7a-tetrahydro-1H-pyrazolo[3,4-b]pyridin-2-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1(C(N2C(S1=O)C(C2=O)NC=O)(C(=O)O)NC(=O)C(C3=CC=C(C=C3)OC(=O)OCC4=CC=CC=C4)NC(=O)N5CCN(C5=O)S(=O)(=O)C)C

DOS

IR

Vibrations