(1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one

CAS Number: 1000304-40-4
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C[C@@H]([C@H](C1)C(C)(C)[C@H]1[C@@H]1N2)[C@H]1C2=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C11H17NO
Molecular Weight
179.262
Drug-likeness
2.2651
CAS
1000304-40-4
InChI key
DYJCUNKVHDGMKK-VRGHQRLXSA-N
SMILES
C[C@@H]([C@H](C1)C(C)(C)[C@H]1[C@@H]1N2)[C@H]1C2=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000304-40-4
Molecule Name (1S,2S,5R,6S,7S)-6,8,8-Trimethyl-3-azatricyclo[5.1.1.0~2,5~]nonan-4-one
Molecular Formula C11H17NO
SMILES C[C@@H]([C@H](C1)C(C)(C)[C@H]1[C@@H]1N2)[C@H]1C2=O
InChI InChI=1S/C11H17NO/c1-5-6-4-7(11(6,2)3)9-8(5)10(13)12-9/h5-9H,4H2,1-3H3,(H,12,13)/t5-,6-,7+,8-,9+/m0/s1
InChI Key DYJCUNKVHDGMKK-VRGHQRLXSA-N
CanonicalSyTyLFy 222dd2c4457db8e5
TotalMolweight 179.262
Molecular Weight 179.262
MonoisotopicMass 179.131014
CLogP 1.2526
CLogS -2.364
H Acceptors 2
H Donors 1
TotalSurfaceArea 125.66
Relative PSA 0.19497
PolarSurfaceArea 29.1
Drug-likeness 2.2651
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.53846
Molecula Flexibility 0.099421
Molecular Complexity 0.80395
Fragments 1
Non HAtoms 13
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 5
Rings Closures 3
Small Rings 4
Sp3Atoms 10
Symmetricatoms 1
Amides 1
StereoCon this enantiomer

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