Geometry & MOs

Info

ID:	261849
PubChem CID:	103255257
Reduced:	BrNO3C16H22 (1)
Stoich.:	ABC3D16E22 (1)
Weight, g/mol:	291.183444
ΔH_f, kcal/mol:	-124.56
Dipole, Da:	7.69
IP(EA), eV:	-9.52(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[[2-(hydroxymethyl)cyclohexyl]methylamino]methyl]phenyl]acetic acid

Drug info:

PubChemData

Smile

C1CCC(C(C1)CNCC2=C(C=C(C=C2)C(=O)O)Br)CO

DOS

IR

Vibrations