Geometry & MOs

Info

ID:

426350

PubChem CID:

135143547

Reduced:

SF2O2N6C23H24 (1)

Stoich.:

AB2C2D6E23F24 (1)

Weight, g/mol:

671.259997

ΔHf, kcal/mol:

-24.31

Dipole, Da:

8.12

IP(EA), eV:

 -8.58(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[(4R)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]thiophen-2-yl]propanoate

Drug info:

PubChemData

Smile

CC1(C(=NC(CS1=O)C2=C(C=CC(=C2)/C=C(/C3=CN=C(C=N3)OCCN4C=CC=N4)\F)F)N)C

DOS

IR

Vibrations