Geometry & MOs

Info

ID:	151580
PubChem CID:	53837814
Reduced:	SN2O2C14H22 (1)
Stoich.:	AB2C2D14E22 (1)
Weight, g/mol:	268.084792
ΔH_f, kcal/mol:	-72.9
Dipole, Da:	3.06
IP(EA), eV:	-8.86(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-methyl-4-(2-phenylethynyl)pyrazol-3-yl]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

CCCCC=C(C1=CSC(=N1)N)C(=O)OCCCC

DOS

IR

Vibrations