Geometry & MOs

Info

ID:

228378

PubChem CID:

87564137

Reduced:

ON3C15H21 (2)

Stoich.:

AB3C15D21 (2)

Weight, g/mol:

1024.673849

ΔHf, kcal/mol:

-39.83

Dipole, Da:

1.4

IP(EA), eV:

 -9.01(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[[(3S,5S)-1-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide;N-[[(3S,5S)-1-(2-cyclohexylethyl)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]naphthalene-2-carboxamide

Drug info:

PubChemData

Smile

CCC([C@H]1C(=O)N(CC[C@H](N1)CNC(=O)C2=CC3=CC=CC=C3C=C2)CCC4CC5CCC4C5)N=C(N)N

DOS

IR

Vibrations