Geometry & MOs

Info

ID:

311822

PubChem CID:

126597900

Reduced:

O3N8H18C21 (1)

Stoich.:

A3B8C18D21 (1)

Weight, g/mol:

554.1876

ΔHf, kcal/mol:

49.86

Dipole, Da:

2.58

IP(EA), eV:

 -8.87(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aS,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2-propan-2-yloxyethylamino)methyl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CC(C1)C#N)NC(=O)OC2=CNC3=NC=C(N=C23)C4=CN=C5N4C=CC=C5

DOS

IR

Vibrations