Geometry & MOs

Info

ID:	127392
PubChem CID:	51000782
Reduced:	N3O4C28H29 (1)
Stoich.:	A3B4C28D29 (1)
Weight, g/mol:	470.141262
ΔH_f, kcal/mol:	-96.77
Dipole, Da:	2.89
IP(EA), eV:	-8.22(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3R,4S)-3-hydroxyoxan-4-yl]-6-[[6-(1,3-thiazol-4-yl)pyridin-3-yl]methyl]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=CC=C(C=C5)N6CCOCC6)O

DOS

IR

Vibrations