Geometry & MOs

Info

ID:	151308
PubChem CID:	53801038
Reduced:	ClN3C12H14 (1)
Stoich.:	AB3C12D14 (1)
Weight, g/mol:	473.204967
ΔH_f, kcal/mol:	85.86
Dipole, Da:	3.38
IP(EA), eV:	-8.87(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-5-[2-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-7-phenyl-1,4-dioxepane-2,3-dicarboxylic acid

Drug info:

PubChemData

Smile

C#CC1=C(N=CC(=C1)N2CCCNCC2)Cl

DOS

IR

Vibrations