Geometry & MOs

Info

ID:

424689

PubChem CID:

135123628

Reduced:

BrNSO3C23H24 (1)

Stoich.:

ABCD3E23F24 (1)

Weight, g/mol:

713.299553

ΔHf, kcal/mol:

-68.53

Dipole, Da:

1.75

IP(EA), eV:

 -8.74(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3-[3-[(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-dimethylpropanoyl]amino]pyrimidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCSCC(=O)C1=CC2=C(C(=C1)Br)N(C(=O)C23CCC3)CC4=CC=C(C=C4)OC

DOS

IR

Vibrations