Geometry & MOs

Info

ID:	139177
PubChem CID:	52486507
Reduced:	ClOSN4C17H21 (1)
Stoich.:	ABCD4E17F21 (1)
Weight, g/mol:	429.166411
ΔH_f, kcal/mol:	-2.7
Dipole, Da:	1.58
IP(EA), eV:	-8.9(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cyclopropyl-2-(8-methyl-4-oxoquinazolin-3-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@](C)(C#N)C(C)C)SC1=NC2=C(N1C)C=CC(=C2)Cl

DOS

IR

Vibrations