Geometry & MOs

Info

ID:	442300
PubChem CID:	135251137
Reduced:	NO3C22H25 (1)
Stoich.:	AB3C22D25 (1)
Weight, g/mol:	367.214744
ΔH_f, kcal/mol:	-85.33
Dipole, Da:	4.9
IP(EA), eV:	-9.45(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[ethyl-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)amino]benzoic acid

Drug info:

PubChemData

Smile

CC1(COC(C2=C1C=C(C=C2)C3(CC3)C4=NC=C(C=C4)C(=O)O)(C)C)C

DOS

IR

Vibrations