Geometry & MOs

Info

ID:	138132
PubChem CID:	52317036
Reduced:	O2N7C11H16 (1)
Stoich.:	A2B7C11D16 (1)
Weight, g/mol:	251.142248
ΔH_f, kcal/mol:	88.6
Dipole, Da:	13.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784305
Charge, e:	0

Chem-info

IUPAC name:

6-[[(2R)-1-(2-methylphenyl)propan-2-yl]amino]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CN1C=NC(=C1[NH2+]CCCNC2=NC=CC=N2)[N+](=O)[O-]

DOS

IR

Vibrations