Geometry & MOs

Info

ID:	313230
PubChem CID:	126612758
Reduced:	SN5O5C36H55 (1)
Stoich.:	AB5C5D36E55 (1)
Weight, g/mol:	230.110693
ΔH_f, kcal/mol:	-230.84
Dipole, Da:	8.3
IP(EA), eV:	-8.86(0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-(2-fluorophenyl)-2-methyl-5-methylidenehept-3-en-6-yn-2-ol

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C[C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)N(C)C(=O)CNC(=O)CC(C)C

DOS

IR

Vibrations