Geometry & MOs

Info

ID:	32487
PubChem CID:	7838895
Reduced:	F3N3O5C18H18 (1)
Stoich.:	A3B3C5D18E18 (1)
Weight, g/mol:	387.083076
ΔH_f, kcal/mol:	-349.39
Dipole, Da:	6.36
IP(EA), eV:	-10.16(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(trifluoromethyl)benzoate

Drug info:

PubChemData

Smile

CCCN1C(=C(C(=O)N(C1=O)C)C(=O)COC(=O)C2=CC(=CC=C2)C(F)(F)F)N

DOS

IR

Vibrations