Geometry & MOs

Info

ID:	360207
PubChem CID:	127300850
Reduced:	O2N5C20H27 (1)
Stoich.:	A2B5C20D27 (1)
Weight, g/mol:	394.211724
ΔH_f, kcal/mol:	-31.94
Dipole, Da:	8.24
IP(EA), eV:	-8.75(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(NC2=C1C(=O)CCC2)C(=O)N3CCCN(CC3)CC4=CN(N=C4)C

DOS

IR

Vibrations