Geometry & MOs

Info

ID:	166463
PubChem CID:	74693145
Reduced:	O4N5H18C21 (1)
Stoich.:	A4B5C18D21 (1)
Weight, g/mol:	230.126657
ΔH_f, kcal/mol:	103.45
Dipole, Da:	46.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.325341
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[(2-hydroxycyclohexyl)azaniumyl]acetyl]amino]acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NN=CC2=CC=C(C=C2)C=CC3=NC(=O)N=C(C3[N+](=O)[O-])[O-])C

DOS

IR

Vibrations