Geometry & MOs

Info

ID:	127393
PubChem CID:	51000783
Reduced:	SO3N4H22C26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	437.114234
ΔH_f, kcal/mol:	-6.01
Dipole, Da:	2.91
IP(EA), eV:	-8.94(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(6-chloro-1-oxidopyridin-1-ium-3-yl)methyl]-3-[(3R,4S)-3-hydroxyoxan-4-yl]benzo[h]quinazolin-4-one

Drug info:

PubChemData

Smile

C1COC[C@@H]([C@H]1N2C=NC3=C(C2=O)C=C(C4=CC=CC=C43)CC5=CN=C(C=C5)C6=CSC=N6)O

DOS

IR

Vibrations