Geometry & MOs

Info

ID:	218502
PubChem CID:	85089541
Reduced:	ON3C31H43 (1)
Stoich.:	AB3C31D43 (1)
Weight, g/mol:	482.138874
ΔH_f, kcal/mol:	-36.13
Dipole, Da:	5.07
IP(EA), eV:	-8.13(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[2-amino-4-oxo-5-(trifluoromethyl)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-6-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1=CC=C(C=C1)C(=C2CCNCC2)C3=CC(=CC=C3)NC(C)C4CCCCC4

DOS

IR

Vibrations