Geometry & MOs

Info

ID:

424651

PubChem CID:

135123483

Reduced:

F2O2N3C11H11 (1)

Stoich.:

A2B2C3D11E11 (1)

Weight, g/mol:

628.233111

ΔHf, kcal/mol:

-120.5

Dipole, Da:

3.57

IP(EA), eV:

 -9.62(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-7-(trifluoromethyl)-4,5-dihydro-3H-1lambda6,2-benzothiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(CN1C=C2C=NC(=CC2=N1)C(=O)OC)(F)F

DOS

IR

Vibrations