Geometry & MOs

Info

ID:	165036
PubChem CID:	74488124
Reduced:	O2N5H26C29 (1)
Stoich.:	A2B5C26D29 (1)
Weight, g/mol:	411.276001
ΔH_f, kcal/mol:	71.8
Dipole, Da:	10.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.105842
Charge, e:	1

Chem-info

IUPAC name:

[1-(2-methylpropyl)-3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydroindazol-5-yl]-(2-phenylethyl)azanium

Drug info:

PubChemData

Smile

C1CN2C(=C(N=C2CCC3=CC=CC=C3)C4=CC=CC=C4)CN1C(=O)C5=CN=C6C=CC=C[NH+]6C5=O

DOS

IR

Vibrations