Geometry & MOs

Info

ID:

228377

PubChem CID:

87564136

Reduced:

O4N12C59H84 (1)

Stoich.:

A4B12C59D84 (1)

Weight, g/mol:

518.336925

ΔHf, kcal/mol:

-116.29

Dipole, Da:

9.44

IP(EA), eV:

 -8.65(-0.86)

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-[1-(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.C1CCC(CC1)CCN2CC[C@H](N[C@H](C2=O)CCCN=C(N)N)CNC(=O)C3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations