Geometry & MOs

Info

ID:

194705

PubChem CID:

78578483

Reduced:

NSO3H12C15 (2)

Stoich.:

ABC3D12E15 (2)

Weight, g/mol:

678.146999

ΔHf, kcal/mol:

-152.03

Dipole, Da:

1.14

IP(EA), eV:

 -9.06(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(9S)-9-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-14-[2-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C3[C@H](C4=C(NC(=O)S4)SC3C2=O)C5=CC=C(C=C5)OCC6=CC=CC=C6

DOS

IR

Vibrations