Geometry & MOs

Info

ID:	244539
PubChem CID:	99364867
Reduced:	N3O7C21H21 (1)
Stoich.:	A3B7C21D21 (1)
Weight, g/mol:	447.172896
ΔH_f, kcal/mol:	-89.7
Dipole, Da:	7.2
IP(EA), eV:	-9.26(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

COCCOC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NCC2=NOC(=C2)C3=CC=CC=C3)OC

DOS

IR

Vibrations