Geometry & MOs

Info

ID:	262004
PubChem CID:	103265985
Reduced:	BrNO2C9H14 (1)
Stoich.:	ABC2D9E14 (1)
Weight, g/mol:	231.125929
ΔH_f, kcal/mol:	-62.67
Dipole, Da:	2.6
IP(EA), eV:	-8.6(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(pent-4-yn-2-ylamino)methyl]phenyl]acetic acid

Drug info:

PubChemData

Smile

CC(CC#C)NCC(C(=O)OC)Br

DOS

IR

Vibrations