Geometry & MOs

Info

ID:	159470
PubChem CID:	57287806
Reduced:	O2C21H32 (1)
Stoich.:	A2B21C32 (1)
Weight, g/mol:	448.330108
ΔH_f, kcal/mol:	-105.11
Dipole, Da:	4.21
IP(EA), eV:	-9.21(0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(nitromethyl)-2-(octadecylamino)benzoic acid

Drug info:

PubChemData

Smile

C[C@H](CC=CC=CC(C)(C)O)C1=CCC[C@@H]2[C@@]1(CCCC2=O)C

DOS

IR

Vibrations