Geometry & MOs

Info

ID:

449609

PubChem CID:

135300039

Reduced:

ClOSN4H19C24 (1)

Stoich.:

ABCD4E19F24 (1)

Weight, g/mol:

578.11794

ΔHf, kcal/mol:

146.96

Dipole, Da:

3.94

IP(EA), eV:

 -8.74(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9S)-7-(4-chlorophenyl)-5,13-dimethyl-4-(2-pyridin-2-ylethynyl)-11-oxa-3-thia-8,12-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,7,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide

Drug info:

PubChemData

Smile

C[C@H]1C2=C(C(=NO2)C)C3=C(C(=C(S3)C#CC4=CN=CN4C)C)C(=N1)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations