Geometry & MOs

Info

ID:

449602

PubChem CID:

135300005

Reduced:

ClOSN7H22C25 (1)

Stoich.:

ABCD7E22F25 (1)

Weight, g/mol:

581.140072

ΔHf, kcal/mol:

141.41

Dipole, Da:

4.5

IP(EA), eV:

 -9.04(-1.69)

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]-N-(4-hydroxyphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC)C4=CC=C(C=C4)Cl)C#CC5=CN=CN5C

DOS

IR

Vibrations