Geometry & MOs

Info

ID:

444956

PubChem CID:

135264047

Reduced:

FO3N4C31H31 (1)

Stoich.:

AB3C4D31E31 (1)

Weight, g/mol:

450.226705

ΔHf, kcal/mol:

-82.76

Dipole, Da:

6.47

IP(EA), eV:

 -8.92(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 7-[3-methoxy-1-(1-methylbenzotriazol-5-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](CC(=O)O)C3=CC4=C(C[C@@H]5CC[C@H]4N5C(=O)C6=C(C=CC(=C6)C)F)C=C3)C)N=N1

DOS

IR

Vibrations