Geometry & MOs

Info

ID:	132782
PubChem CID:	51420547
Reduced:	O2N6C24H33 (1)
Stoich.:	A2B6C24D33 (1)
Weight, g/mol:	436.258674
ΔH_f, kcal/mol:	-11.99
Dipole, Da:	4.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.250651
Charge, e:	0

Chem-info

IUPAC name:

6-ethyl-3-[(R)-[(3S)-3-methylpiperidin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CCC1=CC2=C(C=C1)NC(=O)C(=C2)[C@H](C3=NN=NN3C[C@H]4CCCO4)[NH+]5CCC[C@@H](C5)C

DOS

IR

Vibrations