2,6,9,13-Tetraazabicyclo[12.3.1]octadeca-1(18),14,16-triene

CAS Number: 1000269-68-0
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C(CNCCNCCCN1)CNc2cccc1c2
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C14H24N4
Molecular Weight
248.373
Drug-likeness
0.99367
CAS
1000269-68-0
InChI key
LPSBXIFOSGHXJW-UHFFFAOYSA-N
SMILES
C(CNCCNCCCN1)CNc2cccc1c2
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000269-68-0
Molecule Name 2,6,9,13-Tetraazabicyclo[12.3.1]octadeca-1(18),14,16-triene
Molecular Formula C14H24N4
SMILES C(CNCCNCCCN1)CNc2cccc1c2
InChI InChI=1S/C14H24N4/c1-4-13-12-14(5-1)18-9-3-7-16-11-10-15-6-2-8-17-13/h1,4-5,12,15-18H,2-3,6-11H2
InChI Key LPSBXIFOSGHXJW-UHFFFAOYSA-N
CanonicalSyTyLFy 870543438300edac
TotalMolweight 248.373
Molecular Weight 248.373
MonoisotopicMass 248.200096
CLogP 0.5644
CLogS -1.992
H Acceptors 4
H Donors 4
TotalSurfaceArea 215.68
Relative PSA 0.21254
PolarSurfaceArea 48.12
Drug-likeness 0.99367
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.5
Molecula Flexibility 0.35167
Molecular Complexity 0.55886
Fragments 1
Non HAtoms 18
NonCHAtoms 4
Electronegative Atoms 4
Rings Closures 2
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 10
Symmetricatoms 8
Amines 4
AlkylAmines 2
Aromatic Amines 2
BasicNitrogens 2

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