Geometry & MOs

Info

ID:	188992
PubChem CID:	77798592
Reduced:	O4N5C20H21 (1)
Stoich.:	A4B5C20D21 (1)
Weight, g/mol:	313.19026
ΔH_f, kcal/mol:	-75.14
Dipole, Da:	9.28
IP(EA), eV:	-8.7(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(aminomethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

Drug info:

PubChemData

Smile

CC(C(=O)NC)NC(=O)C1=CC=C(O1)C2=CC=C(C=C2)NC(=O)C3=NN(C=C3)C

DOS

IR

Vibrations