Geometry & MOs

Info

ID:	49644
PubChem CID:	11533442
Reduced:	ClOSeH23C29 (1)
Stoich.:	ABCD23E29 (1)
Weight, g/mol:	501.098601
ΔH_f, kcal/mol:	84.91
Dipole, Da:	3.14
IP(EA), eV:	-8.62(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[5-chloro-2-[[1-[5-oxo-5-(1,3-thiazol-2-ylamino)pentyl]triazol-4-yl]methoxy]phenyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

C\1C(/C1=C(\C(C2=CC=CC=C2)(C3=CC=CC=C3)O)/[Se]C4=CC=CC=C4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations