Geometry & MOs

Info

ID:

322955

PubChem CID:

126671641

Reduced:

S2O6N7C46H51 (1)

Stoich.:

A2B6C7D46E51 (1)

Weight, g/mol:

431.177982

ΔHf, kcal/mol:

-109.32

Dipole, Da:

7.76

IP(EA), eV:

 -8.67(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(9S)-9-(3,3-dimethyl-2-oxobutyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=CC=C4)C5=CC=C(C=C5)OCCCOCCOC6=C(C=CC(=C6)C7=C(N=CS7)C)CNC(=O)OC(C)(C)C)C

DOS

IR

Vibrations