Geometry & MOs

Info

ID:	420893
PubChem CID:	135115003
Reduced:	N3O3C21H23 (1)
Stoich.:	A3B3C21D23 (1)
Weight, g/mol:	347.220892
ΔH_f, kcal/mol:	-53.95
Dipole, Da:	5.88
IP(EA), eV:	-9.03(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexyl]-[4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)N2CCC3(CC2)C4=C(CCO3)C=C(C=C4)OC)C#N

DOS

IR

Vibrations