Geometry & MOs

Info

ID:

296757

PubChem CID:

117591511

Reduced:

NaN3O16C50H76 (1)

Stoich.:

AB3C16D50E76 (1)

Weight, g/mol:

884.389385

ΔHf, kcal/mol:

-677.11

Dipole, Da:

16.68

IP(EA), eV:

 -8.26(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;[3-[(3-formamido-2-hydroxybenzoyl)amino]-2,6-dimethyl-4,9-dioxo-8-pentyl-1,5-dioxonan-7-yl] 3-methylbutanoate;hydrochloride

Drug info:

PubChemData

Smile

CCC(C1CCC(C(O1)C(C)C(C(C)C(=O)C(CC)C2C(CC(C3(O2)C=CC(C4(O3)CCC(O4)(C)C5CCC(C(O5)C)(CC)O)O)C)C)O)C)C(=O)[O-].C1COC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-].[Na+]

DOS

IR

Vibrations