Geometry & MOs

Info

ID:

424850

PubChem CID:

135124185

Reduced:

SN2F3O4C31H31 (1)

Stoich.:

AB2C3D4E31F31 (1)

Weight, g/mol:

719.298885

ΔHf, kcal/mol:

-260.93

Dipole, Da:

10.01

IP(EA), eV:

 -9.19(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[carboxymethyl-[3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC1CC2=C(C=C(C=C2)C(F)(F)F)S(=O)(=O)N(C1)CC3=C(C=CC(=C3)C(CC(=O)OC)C4=C(C=C(C=C4)C#N)C)C

DOS

IR

Vibrations