Geometry & MOs

Info

ID:	440071
PubChem CID:	135229956
Reduced:	OH52C84 (1)
Stoich.:	AB52C84 (1)
Weight, g/mol:	248.168877
ΔH_f, kcal/mol:	316.81
Dipole, Da:	0.33
IP(EA), eV:	-8.41(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-cyclopropyl-5-fluorophenyl)methyl]-4-methylpiperazine

Drug info:

Smile

C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)C(C4=CC5=C(C=C4)C6=CC=CC=C6C57C8=C(C9=CC=CC=C9C=C8)OC1=C7C=CC3=CC=CC=C31)C1=CC3=C(C=C1)C1=CC=CC=C1C31C3=CC=CC=C3C3=CC=CC=C13)C1=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations