Geometry & MOs

Info

ID:	137359
PubChem CID:	52196244
Reduced:	ClSN2O2C17H17 (1)
Stoich.:	ABC2D2E17F17 (1)
Weight, g/mol:	299.199762
ΔH_f, kcal/mol:	-46.68
Dipole, Da:	4.41
IP(EA), eV:	-9.07(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-ethynylphenyl)-3-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]urea

Drug info:

PubChemData

Smile

CNC(=O)C1=CC(=CC=C1)NC(=O)CCSC2=CC=CC=C2Cl

DOS

IR

Vibrations