Geometry & MOs

Info

ID:

49700

PubChem CID:

11533590

Reduced:

NSO5C29H37 (1)

Stoich.:

ABC5D29E37 (1)

Weight, g/mol:

511.192108

ΔHf, kcal/mol:

-171.56

Dipole, Da:

1.15

IP(EA), eV:

 -9.1(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[5-[3-[7-(4-chloro-2,5-dimethylpyrazol-3-yl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole

Drug info:

PubChemData

Smile

C[C@H]1/C=C\C/C(=C\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)C2=CSC(=N2)C3=CC=CC=C3)/C

DOS

IR

Vibrations