Geometry & MOs

Info

ID:	147541
PubChem CID:	53787197
Reduced:	SN7C21H21 (1)
Stoich.:	AB7C21D21 (1)
Weight, g/mol:	487.26017
ΔH_f, kcal/mol:	191.56
Dipole, Da:	2.73
IP(EA), eV:	-8.83(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]methylamino]cyclohexyl]methylcarbamic acid

Drug info:

PubChemData

Smile

CCC(CC=S)C1=NC=NN1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4

DOS

IR

Vibrations