Geometry & MOs

Info

ID:

221187

PubChem CID:

85257183

Reduced:

NC15H20 (1)

Stoich.:

AB15C20 (1)

Weight, g/mol:

294.121572

ΔHf, kcal/mol:

10.13

Dipole, Da:

2.34

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.176301

Charge, e:

 0

Chem-info

IUPAC name:

9-acetyl-3-(1-hydroxyethyl)-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid

Drug info:

PubChemData

Smile

CCC1C(C=C2C=CC=C3C2=[N+]1CCC3)C

DOS

IR

Vibrations