Geometry & MOs

Info

ID:	323546
PubChem CID:	126675390
Reduced:	BrO2N4C24H29 (1)
Stoich.:	AB2C4D24E29 (1)
Weight, g/mol:	325.19026
ΔH_f, kcal/mol:	-20.37
Dipole, Da:	3.35
IP(EA), eV:	-9.07(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCC/C=C(\C=N)/C1=CC(=C(N=C1)N)C(=O)N[C@H]2CCC[C@@H]2OCC3=CC=C(C=C3)Br

DOS

IR

Vibrations