Geometry & MOs

Info

ID:	360211
PubChem CID:	127300854
Reduced:	ON6C22H28 (1)
Stoich.:	AB6C22D28 (1)
Weight, g/mol:	394.211724
ΔH_f, kcal/mol:	63.54
Dipole, Da:	0.94
IP(EA), eV:	-8.7(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-3-[2-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=C(C=N2)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C)C

DOS

IR

Vibrations