Geometry & MOs

Info

ID:	139380
PubChem CID:	52520400
Reduced:	ON5C22H32 (1)
Stoich.:	AB5C22D32 (1)
Weight, g/mol:	356.221226
ΔH_f, kcal/mol:	5.82
Dipole, Da:	9.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.932062
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-N-[(2R)-butan-2-yl]-1-[2-(2-cyanoethylamino)-2-oxoethyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=[NH+]C(=N1)C(C)C)N2CCN(CC2)[C@@H](C3=CC=CC=C3)C(=O)N(C)C

DOS

IR

Vibrations