Geometry & MOs

Info

ID:	150889
PubChem CID:	53790586
Reduced:	N4H17C20 (1)
Stoich.:	A4B17C20 (1)
Weight, g/mol:	248.079707
ΔH_f, kcal/mol:	160.55
Dipole, Da:	3.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.117023
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-cyanophenyl)methoxycarbonylamino]propanoic acid

Drug info:

PubChemData

Smile

C=[N+](C1=CC=CC=C1)N(C2=CC=CC=C2)C3=NC4=CC=CC=C4N3

DOS

IR

Vibrations