Geometry & MOs

Info

ID:

424625

PubChem CID:

135123368

Reduced:

SN5O5C28H37 (1)

Stoich.:

AB5C5D28E37 (1)

Weight, g/mol:

541.23589

ΔHf, kcal/mol:

-141.49

Dipole, Da:

7.52

IP(EA), eV:

 -9.43(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-dimethyl-3-[4-methyl-3-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCCN1C=C(N=N1)COC(C2=CC(=C(C=C2)C)CN3C[C@H](CC4=C(S3(=O)=O)C=NC=C4)C)C(C)(C)C(=O)O

DOS

IR

Vibrations