Geometry & MOs

Info

ID:	121415
PubChem CID:	50767181
Reduced:	SN4O4C25H32 (1)
Stoich.:	AB4C4D25E32 (1)
Weight, g/mol:	471.219178
ΔH_f, kcal/mol:	-112.73
Dipole, Da:	6.22
IP(EA), eV:	-8.89(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3,5-dimethylphenyl)sulfonylamino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(=O)O)N(C)CCCC3=C(N(N=C3C)C)C)C

DOS

IR

Vibrations