Geometry & MOs

Info

ID:	415024
PubChem CID:	135088004
Reduced:	ClN5C12H14 (1)
Stoich.:	AB5C12D14 (1)
Weight, g/mol:	590.32504
ΔH_f, kcal/mol:	44.45
Dipole, Da:	5.03
IP(EA), eV:	-9.04(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,6S,9S,15R)-13-[(2S)-2-amino-3-methylbutanoyl]-15-benzyl-3-methyl-6-(2-methylsulfanylethyl)-9-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)CNC2=NC(=NC=C2Cl)C)C

DOS

IR

Vibrations