Geometry & MOs

Info

ID:	170085
PubChem CID:	75194849
Reduced:	N3O3C26H27 (1)
Stoich.:	A3B3C26D27 (1)
Weight, g/mol:	407.010695
ΔH_f, kcal/mol:	-41.62
Dipole, Da:	3.81
IP(EA), eV:	-8.86(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(7-chloro-4-oxo-4aH-quinazolin-2-yl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enenitrile

Drug info:

PubChemData

Smile

CCOC(=O)C=CC1=CC=C(C=C1)NC(=O)CN2CCN3C=CC=C3C2C4=CC=CC=C4

DOS

IR

Vibrations