Geometry & MOs

Info

ID:	334534
PubChem CID:	127253209
Reduced:	ClN3O3H18C22 (1)
Stoich.:	AB3C3D18E22 (1)
Weight, g/mol:	449.169919
ΔH_f, kcal/mol:	-64.45
Dipole, Da:	5.9
IP(EA), eV:	-8.28(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9S)-5-nitro-11-[4-(4-oxo-1H-quinazolin-2-yl)butanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

Drug info:

PubChemData

Smile

CC(=O)N1CC2=C(C1=O)C(C3=CN(C4=CC=CC(=C43)N2)C)C5=CC(=C(C=C5)O)Cl

DOS

IR

Vibrations