Geometry & MOs

Info

ID:	213342
PubChem CID:	81063489
Reduced:	BrNO3C15H18 (1)
Stoich.:	ABC3D15E18 (1)
Weight, g/mol:	281.173942
ΔH_f, kcal/mol:	-109.35
Dipole, Da:	2.07
IP(EA), eV:	-9.84(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]methyl]pentanoic acid

Drug info:

PubChemData

Smile

CCC(CC(=O)O)CNC(=O)/C=C/C1=CC(=CC=C1)Br

DOS

IR

Vibrations