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

CAS Number: 1000269-66-8
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C(CNCCN1)NCCNc2cccc1c2
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H20N4
Molecular Weight
220.319
Drug-likeness
0.5423
CAS
1000269-66-8
InChI key
IXWIIPSJBDNMGS-UHFFFAOYSA-N
SMILES
C(CNCCN1)NCCNc2cccc1c2
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000269-66-8
Molecule Name 2,5,8,11-Tetraazabicyclo[10.3.1]hexadeca-1(16),12,14-triene
Molecular Formula C12H20N4
SMILES C(CNCCN1)NCCNc2cccc1c2
InChI InChI=1S/C12H20N4/c1-2-11-10-12(3-1)16-9-7-14-5-4-13-6-8-15-11/h1-3,10,13-16H,4-9H2
InChI Key IXWIIPSJBDNMGS-UHFFFAOYSA-N
CanonicalSyTyLFy 3c10a40525a8f49d
TotalMolweight 220.319
Molecular Weight 220.319
MonoisotopicMass 220.168796
CLogP -0.3444
CLogS -1.452
H Acceptors 4
H Donors 4
TotalSurfaceArea 188.16
Relative PSA 0.24362
PolarSurfaceArea 48.12
Drug-likeness 0.5423
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.5
Molecula Flexibility 0.35363
Molecular Complexity 0.55303
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 4
AlkylAmines 2
Aromatic Amines 2
BasicNitrogens 2

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