Geometry & MOs

Info

ID:	121821
PubChem CID:	50782691
Reduced:	O4N5C25H27 (1)
Stoich.:	A4B5C25D27 (1)
Weight, g/mol:	292.178693
ΔH_f, kcal/mol:	-86.23
Dipole, Da:	3.62
IP(EA), eV:	-8.24(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[butyl(methyl)amino]-2-(2-methylpropanoylamino)benzoic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC(=O)NC2=C(C=C(C=C2)N3CCCN(CC3)C4=NC=CC=N4)C(=O)O

DOS

IR

Vibrations