Geometry & MOs

Info

ID:

448400

PubChem CID:

135290645

Reduced:

ClOSN7H30C31 (1)

Stoich.:

ABCD7E30F31 (1)

Weight, g/mol:

572.187356

ΔHf, kcal/mol:

133.33

Dipole, Da:

7.47

IP(EA), eV:

 -8.8(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-[2-(3-methylimidazol-4-yl)ethynyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-1-(4-methylpiperazin-1-yl)ethanone

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CCN(CC4)C)C5=CC=C(C=C5)Cl)C#CC6=CC=CC=N6

DOS

IR

Vibrations