Geometry & MOs

Info

ID:	164902
PubChem CID:	74468672
Reduced:	O2N3C22H30 (1)
Stoich.:	A2B3C22D30 (1)
Weight, g/mol:	441.097012
ΔH_f, kcal/mol:	-56.41
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758017
Charge, e:	0

Chem-info

IUPAC name:

N-(2-methoxyethyl)-N-[(4-oxo-4aH-quinazolin-2-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C[NH+](C)C(C)C(=O)NC2=C(C=C(C=C2C)C)C

DOS

IR

Vibrations