Geometry & MOs

Info

ID:	165018
PubChem CID:	74485714
Reduced:	ON2C21H27 (1)
Stoich.:	AB2C21D27 (1)
Weight, g/mol:	404.148455
ΔH_f, kcal/mol:	-10.21
Dipole, Da:	4.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.216713
Charge, e:	0

Chem-info

IUPAC name:

(4-oxo-4aH-quinazolin-2-yl)methyl 1-(1,3-benzoxazol-2-yl)piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC2=C(CCCC2)C=C1)[NH2+]CC3=CC=C(C=C3)NC(=O)C

DOS

IR

Vibrations