Geometry & MOs

Info

ID:

222880

PubChem CID:

85332873

Reduced:

SN4O6C30H33 (1)

Stoich.:

AB4C6D30E33 (1)

Weight, g/mol:

577.047727

ΔHf, kcal/mol:

-164.77

Dipole, Da:

7.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756061

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2,6-dichlorobenzoyl)amino]-3-[4-(6-methoxy-4-methyl-1,1,3-trioxo-1lambda6,2,4-benzothiadiazin-2-yl)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)[N+]2(CCNCC2)C)C)C=C3C4=C(C=CC(=C4)S(=O)(=O)CC5=CC=C(C=C5)CC(=O)O)NC3=O

DOS

IR

Vibrations