Geometry & MOs

Info

ID:	427257
PubChem CID:	135156485
Reduced:	NO2C3H5 (2)
Stoich.:	AB2C3D5 (2)
Weight, g/mol:	303.183444
ΔH_f, kcal/mol:	-172.19
Dipole, Da:	5.85
IP(EA), eV:	-10.31(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(E)-[1-(2-hydroxy-2-methylpropyl)azepan-4-ylidene]methyl]benzoic acid

Drug info:

PubChemData

Smile

C1[C@H](NC(=O)CN1C(=O)O)CO

DOS

IR

Vibrations