Geometry & MOs

Info

ID:	122436
PubChem CID:	50807123
Reduced:	BrO3N4C23H25 (1)
Stoich.:	AB3C4D23E25 (1)
Weight, g/mol:	440.161518
ΔH_f, kcal/mol:	-53.19
Dipole, Da:	6.7
IP(EA), eV:	-8.66(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(3-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)CCN(C)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)Br)C(=O)O

DOS

IR

Vibrations