3-(2-Bromophenyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole

CAS Number: 1000339-28-5
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Clc(cccc1)c1-c1nc(-c(cccc2)c2Br)no1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C14H8N2OBrCl
Molecular Weight
335.588
Drug-likeness
-0.59356
CAS
1000339-28-5
InChI key
QXTCOSGKUMUJDY-UHFFFAOYSA-N
SMILES
Clc(cccc1)c1-c1nc(-c(cccc2)c2Br)no1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000339-28-5
Molecule Name 3-(2-Bromophenyl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
Molecular Formula C14H8N2OBrCl
SMILES Clc(cccc1)c1-c1nc(-c(cccc2)c2Br)no1
InChI InChI=1S/C14H8BrClN2O/c15-11-7-3-1-5-9(11)13-17-14(19-18-13)10-6-2-4-8-12(10)16/h1-8H
InChI Key QXTCOSGKUMUJDY-UHFFFAOYSA-N
CanonicalSyTyLFy 1c7963131083daa1
TotalMolweight 335.588
Molecular Weight 335.588
MonoisotopicMass 333.950851
CLogP 4.5634
CLogS -6.95
H Acceptors 3
TotalSurfaceArea 214.04
Relative PSA 0.16843
PolarSurfaceArea 38.92
Drug-likeness -0.59356
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.57895
Molecula Flexibility 0.36969
Molecular Complexity 0.77872
Fragments 1
Non HAtoms 19
NonCHAtoms 5
Electronegative Atoms 5
Rotatable Bond 2
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 17
Aromatic Nitrogens 2

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