Geometry & MOs

Info

ID:

449601

PubChem CID:

135300004

Reduced:

ClO2N4H19C27 (1)

Stoich.:

AB2C4D19E27 (1)

Weight, g/mol:

503.129507

ΔHf, kcal/mol:

113.4

Dipole, Da:

1.89

IP(EA), eV:

 -9.46(-1.36)

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-methylacetamide

Drug info:

PubChemData

Smile

CC1=NOC2=C1C3=C(C=CC(=C3)C#CC4=CC=NC=C4)C(=N[C@H]2CC(=O)N)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations