Geometry & MOs

Info

ID:	434770
PubChem CID:	135175687
Reduced:	BrF2C9H13 (1)
Stoich.:	AB2C9D13 (1)
Weight, g/mol:	305.153955
ΔH_f, kcal/mol:	-106.99
Dipole, Da:	2.15
IP(EA), eV:	-9.63(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-amino-2-[1-[(2R)-butan-2-yl]pyrazol-4-yl]-3-fluorobenzoate

Drug info:

PubChemData

Smile

CCCC(/C=C/C=C(\C)/Br)(F)F

DOS

IR

Vibrations