Geometry & MOs

Info

ID:	284835
PubChem CID:	104075227
Reduced:	ON2S2H10C16 (1)
Stoich.:	AB2C2D10E16 (1)
Weight, g/mol:	281.152812
ΔH_f, kcal/mol:	68.92
Dipole, Da:	4.46
IP(EA), eV:	-8.74(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[ethyl(pyridin-4-ylmethyl)amino]-4-(1-hydroxyethyl)benzonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=C(C=C(C=C1)C#N)SC2=NC3=CC=CC=C3S2

DOS

IR

Vibrations