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  1. InChIKey:
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Name File
SDF P-500400405.sdf
SMILES P-500400405.smiles
Standard InChI P-500400405.inchi
InChIKey P-500400405.txt
mcule product ID Supplier Catalog Guaranteed purity (%) Product matching Availability
P-500400405 Pi Chemicals Virtual Compounds 98 by synthesis
Property Value
Components 1
Mass 287.356
logP 2.2517
H-bond acceptors 5
H-bond donors 2
Rotatable bonds 5
PSA 57.36
RO5 violations 0
RO3 violations 2
Refractivity 86.2454
Atoms 42
Rings 3
Heavy atoms 21
Hydrogen atoms 21
Heteroatoms 5
N/O atoms 5
Inorganic atoms 0
Halogen atoms 0
Chiral centers 1
R/S chiral centers 1
Unknown chiral centers 0
Undefined chiral centers 0
Stereo double bonds 0
Cis/trans stereo double bonds 0
Unknown stereo double bonds 0
Undefined stereo double bonds 0