Geometry & MOs

Info

ID:

448399

PubChem CID:

135290642

Reduced:

ClFOSN6H26C30 (1)

Stoich.:

ABCDE6F26G30 (1)

Weight, g/mol:

583.192108

ΔHf, kcal/mol:

84.4

Dipole, Da:

7.01

IP(EA), eV:

 -9.28(-1.66)

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)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(1-methylpiperidin-4-yl)acetamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)N4CCC(CC4)F)C5=CC=C(C=C5)Cl)C#CC6=CC=CC=N6

DOS

IR

Vibrations