Geometry & MOs

Info

ID:

176844

PubChem CID:

76104528

Reduced:

N5O6C25H36 (1)

Stoich.:

A5B6C25D36 (1)

Weight, g/mol:

687.31558

ΔHf, kcal/mol:

-207.68

Dipole, Da:

7.74

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.867616

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3-(dimethylamino)propan-2-yl]oxypropyl]-2-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCC(=O)OC1=CC=C(C=C1)OCC(CNCCC[N+]2=CN=C3C2C(=O)N(C(=O)N3C)C)O

DOS

IR

Vibrations