Geometry & MOs

Info

ID:

449590

PubChem CID:

135299918

Reduced:

ClOSN7C30H30 (1)

Stoich.:

ABCD7E30F30 (1)

Weight, g/mol:

658.224136

ΔHf, kcal/mol:

133.57

Dipole, Da:

3.7

IP(EA), eV:

 -8.57(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[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]acetyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C(=N)N2C(=N)C)CC(=O)N3CCN(CC3)C)C4=CC=C(C=C4)Cl)C#CC5=CC=CC=N5

DOS

IR

Vibrations