Geometry & MOs

Info

ID:

128039

PubChem CID:

51028267

Reduced:

OSN2C13H16 (1)

Stoich.:

ABC2D13E16 (1)

Weight, g/mol:

503.151492

ΔHf, kcal/mol:

-32.54

Dipole, Da:

6.31

IP(EA), eV:

 -8.56(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(1S,2S,6S,7S,8S,12R)-5-(3,4-dimethoxyphenyl)-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-en-10-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)O[C@@]3(C[C@@H]2NC(=S)N3)C

DOS

IR

Vibrations