Geometry & MOs

Info

ID:	175405
PubChem CID:	75899538
Reduced:	SN2O4C23H31 (1)
Stoich.:	AB2C4D23E31 (1)
Weight, g/mol:	355.200825
ΔH_f, kcal/mol:	-107.56
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755607
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OCCC[NH+](C)CC(=O)N(C2CCS(=O)(=O)C2)C3=CC=CC=C3

DOS

IR

Vibrations