Geometry & MOs

Info

ID:	193055
PubChem CID:	78337591
Reduced:	ClN5O5H18C23 (1)
Stoich.:	AB5C5D18E23 (1)
Weight, g/mol:	312.144948
ΔH_f, kcal/mol:	-17.14
Dipole, Da:	3.68
IP(EA), eV:	-9.49(-2.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-methylphenyl)-2-(trifluoromethyl)-1,2,4a,5,6,7,8,8a-octahydroquinazolin-4-one

Drug info:

PubChemData

Smile

CN1C2C(N=C1C3=CC=C(O3)C4=C(C=C(C=C4)[N+](=O)[O-])Cl)N(C(=O)NC2=O)CC5=CC=CC=C5

DOS

IR

Vibrations