Geometry & MOs

Info

ID:	396059
PubChem CID:	135027327
Reduced:	SCl2N2H13C20 (1)
Stoich.:	AB2C2D13E20 (1)
Weight, g/mol:	253.042505
ΔH_f, kcal/mol:	123.24
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.393556
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-4,7-dichloroquinoline

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)S[C@@]2(C(=C(N=C[N-]2)Cl)C3=CC=CC4=CC=CC=C43)Cl

DOS

IR

Vibrations