Geometry & MOs

Info

ID:	43638
PubChem CID:	10321578
Reduced:	SN3O6C21H29 (1)
Stoich.:	AB3C6D21E29 (1)
Weight, g/mol:	451.238353
ΔH_f, kcal/mol:	-144.19
Dipole, Da:	4.53
IP(EA), eV:	-8.9(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[[4-[2-(cyclohexylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-2-yl]methanol

Drug info:

PubChemData

Smile

CC1CCC(CC1)N.COC1=CC=C(C=C1)OC2=C(C=CC(=C2)[N+](=O)[O-])NS(=O)(=O)C

DOS

IR

Vibrations