Geometry & MOs

Info

ID:

168666

PubChem CID:

74999983

Reduced:

ClFN3O3C21H23 (1)

Stoich.:

ABC3D3E21F23 (1)

Weight, g/mol:

541.210738

ΔHf, kcal/mol:

-117.15

Dipole, Da:

14.53

IP(EA), eV:

 -8.84(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl 6-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

Drug info:

PubChemData

Smile

CN1CCCC2C1CN(C2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5CC5)F

DOS

IR

Vibrations