Geometry & MOs

Info

ID:

322839

PubChem CID:

126671361

Reduced:

ClS2O6N10C53H59 (1)

Stoich.:

AB2C6D10E53F59 (1)

Weight, g/mol:

392.167083

ΔHf, kcal/mol:

-109.57

Dipole, Da:

10.4

IP(EA), eV:

 -9.03(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(9S)-7-(4-ethylphenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]prop-1-en-2-ol

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4CC(C4)C5=NC=C(C=C5)OCC(=O)N[C@H](C(=O)N6C[C@@H](CC6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations