Geometry & MOs

Info

ID:	227055
PubChem CID:	87559935
Reduced:	BrClN2O2H8C14 (1)
Stoich.:	ABC2D2E8F14 (1)
Weight, g/mol:	523.181078
ΔH_f, kcal/mol:	-3.55
Dipole, Da:	8.22
IP(EA), eV:	-9.28(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-[(2R)-3-cyclopentyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]sulfonyl-(2-methoxyethyl)amino]propanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC3=C(C(=NN3C(=C2)Br)C(=O)O)Cl

DOS

IR

Vibrations