Geometry & MOs

Info

ID:	435009
PubChem CID:	135177337
Reduced:	FN3O3C20H27 (2)
Stoich.:	AB3C3D20E27 (2)
Weight, g/mol:	172.088815
ΔH_f, kcal/mol:	-358.6
Dipole, Da:	10.31
IP(EA), eV:	-8.9(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-ethynylphenyl)butan-1-one

Drug info:

PubChemData

Smile

CC(C)CC(=O)N[C@@H](CC(=O)N)C(=O)NC(CCN(C(C1=CC(=CN1CC2=CC=CC=C2)C3=C(C=CC(=C3)F)F)C(C)(C)C)C(=O)CO)C(=O)NC(C)C

DOS

IR

Vibrations