Geometry & MOs

Info

ID:	56407
PubChem CID:	17425349
Reduced:	OSN4C14H14 (1)
Stoich.:	ABC4D14E14 (1)
Weight, g/mol:	361.179027
ΔH_f, kcal/mol:	36.91
Dipole, Da:	6.58
IP(EA), eV:	-8.97(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1,3-benzoxazol-2-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC(=C1)C#N)SC2=NC=CN2C

DOS

IR

Vibrations