Geometry & MOs

Info

ID:	449866
PubChem CID:	135302167
Reduced:	BrFSN3C10H11 (1)
Stoich.:	ABCD3E10F11 (1)
Weight, g/mol:	428.148239
ΔH_f, kcal/mol:	-0.31
Dipole, Da:	2.8
IP(EA), eV:	-9.38(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5S,6S)-3-amino-5-[2-fluoro-5-[(Z)-2-fluoro-2-(5-methylpyridin-2-yl)ethenyl]phenyl]-N,5-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-ene-1-carboxamide

Drug info:

PubChemData

Smile

C[C@]1(CCSC(=N1)N)C2=C(N=CC(=C2)Br)F

DOS

IR

Vibrations