Geometry & MOs

Info

ID:	426166
PubChem CID:	135141707
Reduced:	N2O2C21H24 (1)
Stoich.:	A2B2C21D24 (1)
Weight, g/mol:	375.12169
ΔH_f, kcal/mol:	-54.71
Dipole, Da:	4.45
IP(EA), eV:	-8.66(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[(1R,5S,6S)-3-amino-5-(5-ethynyl-2-fluorophenyl)-5-(fluoromethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-1-yl]-N,N-dimethylprop-2-enamide

Drug info:

PubChemData

Smile

CCC(=O)N1CCC2(CCC3=C(O2)C=CC(=C3)C4=CC=CC=N4)CC1

DOS

IR

Vibrations