Geometry & MOs

Info

ID:

424739

PubChem CID:

135123747

Reduced:

BrSN2O4C27H29 (1)

Stoich.:

ABC2D4E27F29 (1)

Weight, g/mol:

566.236305

ΔHf, kcal/mol:

-86.65

Dipole, Da:

3.54

IP(EA), eV:

 -8.63(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-[(8-fluoro-1,1-dihydroxy-4-methyl-4,5-dihydro-3H-1lambda4,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3Br)C(=O)/C=C(/N4CCOCC4)\SC)C5(C2=O)CCC5

DOS

IR

Vibrations