Geometry & MOs

Info

ID:	431838
PubChem CID:	135171952
Reduced:	SO3N4C21H32 (1)
Stoich.:	AB3C4D21E32 (1)
Weight, g/mol:	443.260649
ΔH_f, kcal/mol:	-95.18
Dipole, Da:	6.8
IP(EA), eV:	-8.72(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[bis(2-methylpropyl)amino]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(CC(C)C)C1=C(C=C(C=C1)C(C)CC(=O)O)NC2=NC(=NS2)OC

DOS

IR

Vibrations