Geometry & MOs

Info

ID:	373334
PubChem CID:	131313402
Reduced:	NSO3H7C11 (1)
Stoich.:	ABC3D7E11 (1)
Weight, g/mol:	278.00548
ΔH_f, kcal/mol:	-61.38
Dipole, Da:	4.98
IP(EA), eV:	-9.05(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-bromo-2,5-dimethylphenyl)-(1H-pyrazol-5-yl)methanone

Drug info:

PubChemData

Smile

C1=CC(=C2C(=CSC2=C1C#N)CC(=O)O)O

DOS

IR

Vibrations