Geometry & MOs

Info

ID:

449604

PubChem CID:

135300016

Reduced:

ClOSN7C28H30 (1)

Stoich.:

ABCD7E28F30 (1)

Weight, g/mol:

527.129507

ΔHf, kcal/mol:

121.2

Dipole, Da:

2.41

IP(EA), eV:

 -8.64(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-6-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-7-(2-pyridin-2-ylethynyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C(=N)N2C(=N)C)CC3=NN=C(O3)C)C4=CC=C(C=C4)Cl)C#CC5CCN(CC5)C

DOS

IR

Vibrations