Geometry & MOs

Info

ID:

227945

PubChem CID:

87563106

Reduced:

Cl2O5N8C65H82 (1)

Stoich.:

A2B5C8D65E82 (1)

Weight, g/mol:

1030.583303

ΔHf, kcal/mol:

-163.45

Dipole, Da:

12.78

IP(EA), eV:

 -8.39(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S,5R)-3-(4-aminobutyl)-1-(naphthalen-1-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5R)-3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide

Drug info:

PubChemData

Smile

CCC(CN1CC[C@H](N[C@H](C1=O)CCN(C(C)C)C(=O)C)CNC(=O)C2=CC3=C(C=C2)C=C(C=C3)Cl)C4=CC=CC=C4.CCC(CN1CC[C@H](N[C@H](C1=O)CNC(C)C)CNC(=O)C2=CC3=C(C=C2)C=C(C=C3)Cl)C4=CC=CC=C4

DOS

IR

Vibrations