Geometry & MOs

Info

ID:	198621
PubChem CID:	79127037
Reduced:	S2N4C15H16 (1)
Stoich.:	A2B4C15D16 (1)
Weight, g/mol:	273.172879
ΔH_f, kcal/mol:	60.75
Dipole, Da:	3.33
IP(EA), eV:	-8.26(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[hydroxy-[2-(methoxymethyl)phenyl]methyl]-3-methylcyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=C12)N)CSC3=CC=CC(=C3)N)C

DOS

IR

Vibrations