Geometry & MOs

Info

ID:

424709

PubChem CID:

135123676

Reduced:

ClFS2N4O5C28H30 (1)

Stoich.:

ABC2D4E5F28G30 (1)

Weight, g/mol:

541.30529

ΔHf, kcal/mol:

-142.32

Dipole, Da:

10.85

IP(EA), eV:

 -9.3(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(S(=O)(=O)C2=CC=CC=C2O1)CC3=C(SC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)F)C(C)(C)C(=O)O)Cl

DOS

IR

Vibrations