Geometry & MOs

Info

ID:	124843
PubChem CID:	50898649
Reduced:	ClINO4H25C28 (1)
Stoich.:	ABCD4E25F28 (1)
Weight, g/mol:	441.262757
ΔH_f, kcal/mol:	-49.54
Dipole, Da:	6.38
IP(EA), eV:	-7.34(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 6-[4-[(3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carbonylamino)methyl]piperidin-1-yl]hexanoate

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCC6=CC=C(C=C6)Cl)OC.[I-]

DOS

IR

Vibrations