Geometry & MOs

Info

ID:

424915

PubChem CID:

135124430

Reduced:

SN2F3O4H29C30 (1)

Stoich.:

AB2C3D4E29F30 (1)

Weight, g/mol:

667.294074

ΔHf, kcal/mol:

-257.05

Dipole, Da:

9.42

IP(EA), eV:

 -9.27(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-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-dimethyl-N-pyrimidin-5-ylpropanamide

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)O)C4=C(C=C(C=C4)C#N)C)C

DOS

IR

Vibrations