Geometry & MOs

Info

ID:	57902
PubChem CID:	24278365
Reduced:	O2N3C18H23 (1)
Stoich.:	A2B3C18D23 (1)
Weight, g/mol:	512.9994
ΔH_f, kcal/mol:	-36.9
Dipole, Da:	8.72
IP(EA), eV:	-9.9(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-(4-bromophenyl)-4-(3-methoxyphenyl)sulfonyltriazol-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)N2C(=C(N=N2)C(=O)O)C3CCCCC3

DOS

IR

Vibrations