Geometry & MOs

Info

ID:	403961
PubChem CID:	135063435
Reduced:	NSO2C6H6 (2)
Stoich.:	ABC2D6E6 (2)
Weight, g/mol:	470.149364
ΔH_f, kcal/mol:	31.9
Dipole, Da:	2.78
IP(EA), eV:	-9.38(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-phenoxy-1,1-diphenyl-5-[2-(trifluoromethyl)phenyl]pent-2-en-4-yn-1-ol

Drug info:

PubChemData

Smile

C1=CSC(=C1)[C@@H](C[N+](=O)[O-])[C@H](C[N+](=O)[O-])C2=CC=CS2

DOS

IR

Vibrations