Geometry & MOs

Info

ID:	418003
PubChem CID:	135103301
Reduced:	NO2C17H25 (1)
Stoich.:	AB2C17D25 (1)
Weight, g/mol:	316.164774
ΔH_f, kcal/mol:	-81.75
Dipole, Da:	1.88
IP(EA), eV:	-8.81(0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethylamino]-3-oxopropyl]-4-methylbenzamide

Drug info:

PubChemData

Smile

CO[C@@H]1CCC[C@]12CCCN(C2)CC3=CC(=CC=C3)O

DOS

IR

Vibrations