Geometry & MOs

Info

ID:	224397
PubChem CID:	85342472
Reduced:	BrOS2N3H14C16 (1)
Stoich.:	ABC2D3E14F16 (1)
Weight, g/mol:	408.108562
ΔH_f, kcal/mol:	48.32
Dipole, Da:	2.27
IP(EA), eV:	-8.68(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-naphthalen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)N(C(=N2)SC)N=CC3=CC=C(C=C3)Br)C

DOS

IR

Vibrations