Geometry & MOs

Info

ID:

424871

PubChem CID:

135124285

Reduced:

SO4N7C32H39 (1)

Stoich.:

AB4C7D32E39 (1)

Weight, g/mol:

564.215489

ΔHf, kcal/mol:

-50.57

Dipole, Da:

6.4

IP(EA), eV:

 -9.03(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-[2-(1-methyltriazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid

Drug info:

PubChemData

Smile

CCN1C=C(N=N1)CO[C@H](C2=CC(=C(C=C2)C)CN3C[C@H](CC4=C(S3(=O)=O)C=NC=C4)C)C(C)(C)C(=O)NC5=CN=CC=C5

DOS

IR

Vibrations