Geometry & MOs

Info

ID:	134051
PubChem CID:	51633282
Reduced:	O2N5C23H38 (1)
Stoich.:	A2B5C23D38 (1)
Weight, g/mol:	458.349501
ΔH_f, kcal/mol:	-27.39
Dipole, Da:	4.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754819
Charge, e:	1

Chem-info

IUPAC name:

[(5S)-1-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-[(1-morpholin-4-ylcycloheptyl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C)(C[NH2+][C@H]1CCC2=C(C1)C(=NN2CC=C)C(=O)N3CCCC3)N4CCOCC4

DOS

IR

Vibrations