Geometry & MOs

Info

ID:

426162

PubChem CID:

135141703

Reduced:

N2O4C31H40 (1)

Stoich.:

A2B4C31D40 (1)

Weight, g/mol:

432.142011

ΔHf, kcal/mol:

-134.73

Dipole, Da:

4.13

IP(EA), eV:

 -7.78(0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,5S,6S)-3-amino-5-[5-[2-(4-cyanophenyl)ethynyl]-2-fluorophenyl]-N,N,5-trimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

CCNC1=C(C(=C(C=C1)C(C2=CC(=C(C=C2)C)COCC3=CC=C(C=C3)OC)C(C)(C)C(=O)OC)C)N

DOS

IR

Vibrations