Geometry & MOs

Info

ID:	431418
PubChem CID:	135171493
Reduced:	ClO4N6C37H39 (1)
Stoich.:	AB4C6D37E39 (1)
Weight, g/mol:	388.11503
ΔH_f, kcal/mol:	-77.35
Dipole, Da:	1.82
IP(EA), eV:	-8.52(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3Z,5E)-N-(3-bromo-2-methylphenyl)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hepta-3,5-dienamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC(=O)C2=NC=C(C=C2)CN3CCC(CC3)C(=O)O)C4=C(C(=CC=C4)NC(=O)C5=NC=C(C=C5)CN6CCCC6)Cl

DOS

IR

Vibrations