Geometry & MOs

Info

ID:	162229
PubChem CID:	57393997
Reduced:	BrN4H17C18 (1)
Stoich.:	AB4C17D18 (1)
Weight, g/mol:	488.267508
ΔH_f, kcal/mol:	84.83
Dipole, Da:	4.23
IP(EA), eV:	-9.22(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[4-[3-(1-adamantyl)-4-(4-aminobutylcarbamoyloxy)phenyl]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)C2=CC=C(C=C2)Br)NCCC3=CN=CC=C3

DOS

IR

Vibrations