Geometry & MOs

Info

ID:	127395
PubChem CID:	51000785
Reduced:	N3O3C25H25 (1)
Stoich.:	A3B3C25D25 (1)
Weight, g/mol:	489.208613
ΔH_f, kcal/mol:	-58.05
Dipole, Da:	4.26
IP(EA), eV:	-8.88(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3R,4S)-3-hydroxythian-4-yl]-6-[[4-[2-methoxyethyl(methyl)amino]phenyl]methyl]benzo[h]quinazolin-4-one

Drug info:

PubChemData

Smile

CCC1=NC=C(C=C1)CC2=CC3=C(C4=CC=CC=C42)N=CN(C3=O)[C@H]5CCOC[C@@H]5O

DOS

IR

Vibrations