Geometry & MOs

Info

ID:

429431

PubChem CID:

135169480

Reduced:

O2N5H33C56 (1)

Stoich.:

A2B5C33D56 (1)

Weight, g/mol:

644.219923

ΔHf, kcal/mol:

249.38

Dipole, Da:

4.12

IP(EA), eV:

 -8.24(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(methanesulfonamido)pentanediamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=CC4=C3OC5=CC=CC=C45)C6=CC=CC(=C6)C7=CC(=CC=C7)N8C9=C(C=CC1=CC=CC=C19)C1=C8C2=C(C=C1)N=C(O2)C1=CC=CC=C1

DOS

IR

Vibrations