Geometry & MOs

Info

ID:	139294
PubChem CID:	52504845
Reduced:	O2N4C21H30 (1)
Stoich.:	A2B4C21D30 (1)
Weight, g/mol:	450.275667
ΔH_f, kcal/mol:	-51.0
Dipole, Da:	2.49
IP(EA), eV:	-8.38(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-N-[[3-(azepan-1-ium-1-ylmethyl)phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide

Drug info:

PubChemData

Smile

C[C@H]1CCCCN1CCCNC(=O)C2=CC=C(C=C2)OCC3=NC=CN3C

DOS

IR

Vibrations