Geometry & MOs

Info

ID:	141373
PubChem CID:	52869593
Reduced:	S2N4O6H16C17 (1)
Stoich.:	A2B4C6D16E17 (1)
Weight, g/mol:	421.247775
ΔH_f, kcal/mol:	-111.92
Dipole, Da:	8.26
IP(EA), eV:	-9.21(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[(2R)-3-[benzyl(methyl)amino]-2-hydroxypropyl]piperazin-1-yl]methyl]-1H-quinazolin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=CC(=C2)S(=O)(=O)NC3=CC(=C(C=C3)N)[N+](=O)[O-])C

DOS

IR

Vibrations