Geometry & MOs

Info

ID:	200595
PubChem CID:	79415345
Reduced:	NOC5H5 (3)
Stoich.:	ABC5D5 (3)
Weight, g/mol:	171.089543
ΔH_f, kcal/mol:	-54.64
Dipole, Da:	3.81
IP(EA), eV:	-8.7(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-cyano-2-hydroxyhexanoate

Drug info:

PubChemData

Smile

CC1=NC2=C(O1)C=CC(=C2)NCC3=CC=C(N3)C(=O)OC

DOS

IR

Vibrations