5,8-Dioxa-2,11-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene

CAS Number: 1000269-71-5
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C(COCCOCCN1)Nc2cccc1c2
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
C12H18N2O2
Molecular Weight
222.287
Drug-likeness
-10.925
CAS
1000269-71-5
InChI key
ASUWJRRMTQDKFB-UHFFFAOYSA-N
SMILES
C(COCCOCCN1)Nc2cccc1c2
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
PropertyValue
CAS Number 1000269-71-5
Molecule Name 5,8-Dioxa-2,11-diazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
Molecular Formula C12H18N2O2
SMILES C(COCCOCCN1)Nc2cccc1c2
InChI InChI=1S/C12H18N2O2/c1-2-11-10-12(3-1)14-5-7-16-9-8-15-6-4-13-11/h1-3,10,13-14H,4-9H2
InChI Key ASUWJRRMTQDKFB-UHFFFAOYSA-N
CanonicalSyTyLFy f73780f9f3a334b7
TotalMolweight 222.287
Molecular Weight 222.287
MonoisotopicMass 222.136828
CLogP 0.604
CLogS -1.724
H Acceptors 4
H Donors 2
TotalSurfaceArea 185.24
Relative PSA 0.2317
PolarSurfaceArea 42.52
Drug-likeness -10.925
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant high
Shape Index 0.5
Molecula Flexibility 0.35033
Molecular Complexity 0.56446
Fragments 1
Non HAtoms 16
NonCHAtoms 4
Electronegative Atoms 4
Rings Closures 2
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 8
Symmetricatoms 7
Amines 2
Aromatic Amines 2

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