Geometry & MOs

Info

ID:	298709
PubChem CID:	117654176
Reduced:	O3C16H16 (1)
Stoich.:	A3B16C16 (1)
Weight, g/mol:	556.212198
ΔH_f, kcal/mol:	-103.96
Dipole, Da:	5.22
IP(EA), eV:	-8.38(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-carbamoyl-4-[[2-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]phenyl]carbamoyl]benzoic acid;5-fluoro-1,3-dimethylpyrazole

Drug info:

PubChemData

Smile

CC1=C(C2=CC=CC=C2C3=C1C(CC(=O)O3)(C)C)O

DOS

IR

Vibrations