Geometry & MOs

Info

ID:	431821
PubChem CID:	135171927
Reduced:	SF3O3N4C27H31 (1)
Stoich.:	AB3C3D4E27F31 (1)
Weight, g/mol:	420.252526
ΔH_f, kcal/mol:	-215.58
Dipole, Da:	10.13
IP(EA), eV:	-9.35(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[bis(2-methylpropyl)amino]-3-[(1-methylpyrazol-3-yl)amino]phenyl]benzoic acid

Drug info:

PubChemData

Smile

CC(C)CN([C@@H]1CCC[C@@H](CC1)O)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NC(=NS4)C(F)(F)F

DOS

IR

Vibrations