Geometry & MOs

Info

ID:	298477
PubChem CID:	117650114
Reduced:	ClSO2N3C28H28 (1)
Stoich.:	ABC2D3E28F28 (1)
Weight, g/mol:	487.210721
ΔH_f, kcal/mol:	-2.45
Dipole, Da:	4.22
IP(EA), eV:	-8.91(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3R)-3,4-dihydroxybutyl]-3-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile

Drug info:

PubChemData

Smile

CN=C\1C2=CC=CC=C2OC3(/C1=C/N)CCN(CC3)C(=O)C4=C(C=C(C=C4)Cl)CCC5=CC=CS5

DOS

IR

Vibrations