Geometry & MOs

Info

ID:

429352

PubChem CID:

135169326

Reduced:

F3O3N6C25H29 (1)

Stoich.:

A3B3C6D25E29 (1)

Weight, g/mol:

608.252937

ΔHf, kcal/mol:

-225.92

Dipole, Da:

6.16

IP(EA), eV:

 -9.16(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-acetamido-N-[(2S)-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

CN(C1=CN=CC=C1)C(=O)[C@@H]2C(C(=O)N2C(=O)N[C@@H](C3CCCCC3)C(F)(F)F)CC4=CC(=NC=C4)N

DOS

IR

Vibrations