Geometry & MOs

Info

ID:	222886
PubChem CID:	85332907
Reduced:	O5N7C30H43 (1)
Stoich.:	A5B7C30D43 (1)
Weight, g/mol:	581.315266
ΔH_f, kcal/mol:	-146.47
Dipole, Da:	11.86
IP(EA), eV:	-9.17(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-fluorophenyl)prop-2-enoic acid;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol

Drug info:

PubChemData

Smile

CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O.C(CCN)CC(C(=O)O)N

DOS

IR

Vibrations