Geometry & MOs

Info

ID:	148069
PubChem CID:	53787731
Reduced:	NO2C15H19 (2)
Stoich.:	AB2C15D19 (2)
Weight, g/mol:	454.200491
ΔH_f, kcal/mol:	-154.17
Dipole, Da:	3.25
IP(EA), eV:	-9.21(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[6-(2-phenylethynyl)pyridine-3-carbonyl]amino]butanoate

Drug info:

PubChemData

Smile

C1CCCCC(CCCC1)NC(=O)C(=CC2=CC=CC=C2NC(=O)CCCC(=O)O)C3=CC=CC=C3

DOS

IR

Vibrations