Geometry & MOs

Info

ID:	152667
PubChem CID:	56311696
Reduced:	O3N4C23H32 (1)
Stoich.:	A3B4C23D32 (1)
Weight, g/mol:	446.206639
ΔH_f, kcal/mol:	-94.8
Dipole, Da:	5.75
IP(EA), eV:	-8.57(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NC2(CCCCC2)C#N)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations