Geometry & MOs

Info

ID:

429435

PubChem CID:

135169484

Reduced:

N7H131C175 (1)

Stoich.:

A7B131C175 (1)

Weight, g/mol:

608.252937

ΔHf, kcal/mol:

674.68

Dipole, Da:

2.52

IP(EA), eV:

 -7.75(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-acetamido-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

CC1(C2=CC3=C(C=C2C4=C1C=C(C=C4)CC(CC5=CC=CC=C5)C6=CC=CC=C6)C(C7=C3C=CC(=C7)N(C8=CC=CC=C8)C9=CC=CC(=C9)C1=CC2=C(C=C1)C1=C(C2(C)C)C=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC2=C(C=C1)N(C1=CC=CC=C12)C1=CC=CC(=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC2=C(C=C1)C1=C(C22C3=C(C=CC(=C3)N(C3=CC=CC=C3)C3=CC=CC=C3)C3=C2C=C(C=C3)N(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C

DOS

IR

Vibrations