Geometry & MOs

Info

ID:	175683
PubChem CID:	75936258
Reduced:	SN4O5C23H27 (1)
Stoich.:	AB4C5D23E27 (1)
Weight, g/mol:	381.265437
ΔH_f, kcal/mol:	-33.04
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.071884
Charge, e:	1

Chem-info

IUPAC name:

1-(2-methylphenyl)-N-[2-(4-methylpiperidin-1-ium-1-yl)propyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)C2=CC(=C(C=C2[N+](=O)[O-])OCC3=CSC=N3)OC)[NH+](C)C

DOS

IR

Vibrations