Geometry & MOs

Info

ID:	178388
PubChem CID:	76320785
Reduced:	SN3O6C27H31 (1)
Stoich.:	AB3C6D27E31 (1)
Weight, g/mol:	400.109293
ΔH_f, kcal/mol:	-181.71
Dipole, Da:	5.48
IP(EA), eV:	-8.88(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[2-(benzenesulfonyl)phenyl]methyl]-3-methoxy-5-methylpyrazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=C(C1C2=CC=C(C=C2)OCC(=O)N/N=C(\C)/C3=CC=CS3)C(=O)OCC)C)C

DOS

IR

Vibrations