Geometry & MOs

Info

ID:

319031

PubChem CID:

126654257

Reduced:

OSN4C25H30 (1)

Stoich.:

ABC4D25E30 (1)

Weight, g/mol:

422.188881

ΔHf, kcal/mol:

29.2

Dipole, Da:

7.05

IP(EA), eV:

 -9.32(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C2=N[C@H](C3=NN=C(N3C4=C2C(=C(S4)C)C)C)CC(=O)C(C)(C)C

DOS

IR

Vibrations