Geometry & MOs

Info

ID:	174931
PubChem CID:	75834336
Reduced:	O2F3N3H12C14 (1)
Stoich.:	A2B3C3D12E14 (1)
Weight, g/mol:	412.247441
ΔH_f, kcal/mol:	-182.37
Dipole, Da:	7.5
IP(EA), eV:	-9.89(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-4-oxo-4aH-quinazoline-7-carboxylate

Drug info:

PubChemData

Smile

C1CC([NH+](C1)C2=NC(=NC3=CC=CC=C32)C(F)(F)F)C(=O)[O-]

DOS

IR

Vibrations