Geometry & MOs

Info

ID:	127394
PubChem CID:	51000784
Reduced:	ClN3O4H20C23 (1)
Stoich.:	AB3C4D20E23 (1)
Weight, g/mol:	415.189592
ΔH_f, kcal/mol:	-61.05
Dipole, Da:	5.01
IP(EA), eV:	-9.11(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[(6-ethylpyridin-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=C[N+](=C(C=C5)Cl)[O-])O

DOS

IR

Vibrations