Geometry & MOs

Info

ID:

424610

PubChem CID:

135123321

Reduced:

SF3N4O4C31H33 (1)

Stoich.:

AB3C4D4E31F33 (1)

Weight, g/mol:

614.217461

ΔHf, kcal/mol:

-247.97

Dipole, Da:

14.5

IP(EA), eV:

 -8.84(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-8-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@@H](CC(=O)O)C3=CC(=C(C=C3)C)CN4C[C@H](CC5=C(S4(=O)=O)C=C(C=C5)C(F)(F)F)C)C)N=N1

DOS

IR

Vibrations