Geometry & MOs

Info

ID:	298449
PubChem CID:	117649586
Reduced:	S2O9N10C31H32 (1)
Stoich.:	A2B9C10D31E32 (1)
Weight, g/mol:	293.235479
ΔH_f, kcal/mol:	-168.76
Dipole, Da:	10.33
IP(EA), eV:	-8.54(-1.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(3-hydroxy-1-adamantyl)-3-methyl-1-(propan-2-ylamino)butan-2-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC2=NC(=NC(=N2)C)NC3=CC(=CC4=C3C(=O)C(=NNC5=CC=C(C=C5)NC=O)C(=C4)CCOS(=O)(=O)N)S(=O)(=O)ON

DOS

IR

Vibrations