Geometry & MOs

Info

ID:	429006
PubChem CID:	135168660
Reduced:	NH25C39 (2)
Stoich.:	AB25C39 (2)
Weight, g/mol:	266.154976
ΔH_f, kcal/mol:	347.83
Dipole, Da:	1.2
IP(EA), eV:	-7.92(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[2-(5-chloro-2-ethylphenyl)ethyl]-3-methylpiperazine

Drug info:

Smile

C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC=C(C=C5)C6=CC=CC7=CC=CC=C76)C8=CC=CC(=C8)C9=CC1=C(C=C9)C2=CC=CC=C2C11C2=CC=CC=C2N2C3=CC=CC=C3C3=C2C1=CC=C3)C1=CC=CC=C1

DOS

IR

Vibrations