Geometry & MOs

Info

ID:	121414
PubChem CID:	50767116
Reduced:	SN2O4C23H24 (1)
Stoich.:	AB2C4D23E24 (1)
Weight, g/mol:	484.214427
ΔH_f, kcal/mol:	-98.55
Dipole, Da:	10.44
IP(EA), eV:	-8.88(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,5-dimethylphenyl)sulfonylamino]-4-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N(C)CC3=CC=CC=C3

DOS

IR

Vibrations