Geometry & MOs

Info

ID:

426062

PubChem CID:

135135841

Reduced:

SF3N4O4H29C30 (1)

Stoich.:

AB3C4D4E29F30 (1)

Weight, g/mol:

614.181076

ΔHf, kcal/mol:

-157.76

Dipole, Da:

5.57

IP(EA), eV:

 -8.62(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 1-[3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]-5-[(1R,2R)-2-(3-methyl-1,2-oxazol-5-yl)cyclopropyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC2=C(C=CC(=C2)C(F)(F)F)S(=O)N(C1)CC3=CC(=CC=C3)N4C(=C(C=N4)C(=O)OC)[C@@H]5CC5C6=CC(=NO6)C

DOS

IR

Vibrations