Geometry & MOs

Info

ID:	79806
PubChem CID:	49830537
Reduced:	ClO3N4H21C24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	442.200491
ΔH_f, kcal/mol:	-21.32
Dipole, Da:	3.2
IP(EA), eV:	-8.83(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(1,3-benzoxazol-2-ylamino)phenyl]-6-[3-(dimethylamino)propoxy]-2,3-dihydroisoindol-1-one

Drug info:

PubChemData

Smile

C1C2=C(C=C(C=C2C(=O)N1)OCCCN)C3=CC=C(C=C3)NC4=NC5=C(O4)C=C(C=C5)Cl

DOS

IR

Vibrations