Geometry & MOs

Info

ID:

429418

PubChem CID:

135169456

Reduced:

O2N5H25C44 (1)

Stoich.:

A2B5C25D44 (1)

Weight, g/mol:

566.242373

ΔHf, kcal/mol:

202.8

Dipole, Da:

2.04

IP(EA), eV:

 -8.46(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)N3C4=C(C5=C3C6=C(C=C5)N=C(O6)C7=CC=CC=C7)C8=CC=CC=C8C=C4)C9=CC1=C(C=C9)OC2=CC=CC=C21

DOS

IR

Vibrations