Geometry & MOs

Info

ID:	326027
PubChem CID:	126686091
Reduced:	ClN4O5C20H25 (1)
Stoich.:	AB4C5D20E25 (1)
Weight, g/mol:	401.158685
ΔH_f, kcal/mol:	-194.46
Dipole, Da:	14.25
IP(EA), eV:	-8.41(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[9-[3-(dimethylamino)pyrrolidin-1-yl]-4-hydroxy-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate

Drug info:

PubChemData

Smile

CN(C)C1CCN(C1)C2=CC3=C(C=C2)C4=C(CCN3)C(=C(C(=O)N4)OC(=O)O)O.Cl

DOS

IR

Vibrations