Geometry & MOs

Info

ID:

424608

PubChem CID:

135123319

Reduced:

BrNSO2F3C12H13 (1)

Stoich.:

ABCD2E3F12G13 (1)

Weight, g/mol:

592.271942

ΔHf, kcal/mol:

-207.99

Dipole, Da:

5.68

IP(EA), eV:

 -9.14(-1.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[3-[[(4R)-4-ethyl-1,1-dihydroxy-3,4-dihydro-5,1lambda4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CCC(=C)CNS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)Br

DOS

IR

Vibrations