Geometry & MOs

Info

ID:	294718
PubChem CID:	117485147
Reduced:	BrO3C13H17 (1)
Stoich.:	AB3C13D17 (1)
Weight, g/mol:	301.142641
ΔH_f, kcal/mol:	-126.37
Dipole, Da:	6.43
IP(EA), eV:	-9.39(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-5-[3-(morpholin-4-ylmethyl)phenyl]pyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)C1=C(C=C(C=C1Br)C(C)C(=O)O)OC

DOS

IR

Vibrations