Geometry & MOs

Info

ID:	172762
PubChem CID:	75548727
Reduced:	O4N7C22H28 (1)
Stoich.:	A4B7C22D28 (1)
Weight, g/mol:	336.12407
ΔH_f, kcal/mol:	-40.28
Dipole, Da:	3.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.811296
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-chloro-4-(3-methylbutylamino)-2-oxo-4aH-quinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1CCCCN1CCNC(=O)C2=NC(=NO2)C3C(=O)N(C(=O)[N+](=N3)C4=CC=C(C=C4)C)C

DOS

IR

Vibrations