Geometry & MOs

Info

ID:	30003
PubChem CID:	838846
Reduced:	OSN2C13H16 (1)
Stoich.:	ABC2D13E16 (1)
Weight, g/mol:	314.00548
ΔH_f, kcal/mol:	-1.27
Dipole, Da:	5.49
IP(EA), eV:	-8.77(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-2-(2-phenylpyrazol-3-yl)phenol

Drug info:

PubChemData

Smile

CC1=NN([C@@](C1)(C)O)C(=S)CC2=CC=CC=C2

DOS

IR

Vibrations