Geometry & MOs

Info

ID:

167278

PubChem CID:

74801461

Reduced:

ClN3O3H18C22 (1)

Stoich.:

AB3C3D18E22 (1)

Weight, g/mol:

492.286232

ΔHf, kcal/mol:

-24.91

Dipole, Da:

8.65

IP(EA), eV:

 -8.62(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-9-methoxy-N-[(2-methoxyphenyl)methyl]-7-oxo-2,3,4,5-tetrahydro-1H-pyrido[1,2-d][1,4]diazepin-3-ium-10-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)N2C3CC(C2=O)N(C3)C(=O)C4=NC5=CC=CC=C5C=C4

DOS

IR

Vibrations