Geometry & MOs

Info

ID:

424869

PubChem CID:

135124281

Reduced:

BrO3N6C29H31 (1)

Stoich.:

AB3C6D29E31 (1)

Weight, g/mol:

564.215489

ΔHf, kcal/mol:

58.24

Dipole, Da:

6.92

IP(EA), eV:

 -8.86(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-[[(4R)-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

CCOC1=C(C=C(C=C1)Br)CN(CC2=CC(=CC=C2)N3C(=C(C=N3)C(=O)O)[C@@H]4C[C@H]4C5=CN(N=N5)C)C6CC6

DOS

IR

Vibrations