2,6,10-Triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene

CAS Number: 1000269-65-7
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C(CNCCCN1)CNc2cccc1c2
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C12H19N3
Molecular Weight
205.304
Drug-likeness
0.25629
CAS
1000269-65-7
InChI key
WLSZEIIAKNCUDA-UHFFFAOYSA-N
SMILES
C(CNCCCN1)CNc2cccc1c2
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000269-65-7
Molecule Name 2,6,10-Triazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
Molecular Formula C12H19N3
SMILES C(CNCCCN1)CNc2cccc1c2
InChI InChI=1S/C12H19N3/c1-4-11-10-12(5-1)15-9-3-7-13-6-2-8-14-11/h1,4-5,10,13-15H,2-3,6-9H2
InChI Key WLSZEIIAKNCUDA-UHFFFAOYSA-N
CanonicalSyTyLFy 35f9bfc5a8c9a38d
TotalMolweight 205.304
Molecular Weight 205.304
MonoisotopicMass 205.157897
CLogP 1.1311
CLogS -2.207
H Acceptors 3
H Donors 3
TotalSurfaceArea 176.7
Relative PSA 0.19457
PolarSurfaceArea 36.09
Drug-likeness 0.25629
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.53333
Molecula Flexibility 0.32281
Molecular Complexity 0.55002
Fragments 1
Non HAtoms 15
NonCHAtoms 3
Electronegative Atoms 3
Rings Closures 2
Small Rings 1
Aromatic Rings 1
Aromatic Atoms 6
Sp3Atoms 7
Symmetricatoms 6
Amines 3
AlkylAmines 1
Aromatic Amines 2
BasicNitrogens 1

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