Geometry & MOs

Info

ID:	414361
PubChem CID:	135087317
Reduced:	FO2N5C17H18 (1)
Stoich.:	AB2C5D17E18 (1)
Weight, g/mol:	388.272593
ΔH_f, kcal/mol:	-21.21
Dipole, Da:	4.82
IP(EA), eV:	-9.24(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=CN=C1CCNC(=O)CCC2=NC(=NO2)C3=CC=CC=C3F

DOS

IR

Vibrations