Geometry & MOs

Info

ID:

448391

PubChem CID:

135290600

Reduced:

ClOSN7C28H28 (1)

Stoich.:

ABCD7E28F28 (1)

Weight, g/mol:

543.124422

ΔHf, kcal/mol:

131.56

Dipole, Da:

6.72

IP(EA), eV:

 -8.9(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-acetyl-2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetohydrazide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC4=NN=C(O4)C)C5=CC=C(C=C5)Cl)C#CC6CCN(CC6)C

DOS

IR

Vibrations