Geometry & MOs

Info

ID:

83765

PubChem CID:

49861125

Reduced:

ClN6O6C27H31 (1)

Stoich.:

AB6C6D27E31 (1)

Weight, g/mol:

458.158405

ΔHf, kcal/mol:

-124.01

Dipole, Da:

6.19

IP(EA), eV:

 -9.72(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCC)CCN3C=CN=C3)CCN4C=CN=C4.Cl

DOS

IR

Vibrations