Geometry & MOs

Info

ID:

449589

PubChem CID:

135299899

Reduced:

ClSN6O7C25H35 (1)

Stoich.:

ABC6D7E25F35 (1)

Weight, g/mol:

571.192108

ΔHf, kcal/mol:

-172.64

Dipole, Da:

7.03

IP(EA), eV:

 -9.11(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]([C@H](C(=N/C=C(\C)/Cl)N=C)OC(C)C)S(=O)(=O)NC1=NN=C(N1C2=C(C=CC=C2OC)OC)[C@H]3COCCO3

DOS

IR

Vibrations