Geometry & MOs

Info

ID:

449603

PubChem CID:

135300008

Reduced:

ClSO2N7H24C30 (1)

Stoich.:

ABC2D7E24F30 (1)

Weight, g/mol:

547.192108

ΔHf, kcal/mol:

124.23

Dipole, Da:

8.13

IP(EA), eV:

 -8.45(-1.87)

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-(1-methylpiperidin-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C#CC6=CN=CN6C

DOS

IR

Vibrations