Octahydro-4H-1,4-ethanoindene-4-carbonyl chloride

CAS Number: 100020-95-9
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O=C(C1(CCC2)C(CC3)C2C3CC1)Cl
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: low
Formula
C12H17OCl
Molecular Weight
212.719
Drug-likeness
-11.962
CAS
100020-95-9
InChI key
JFDNLCLFCJWMAD-UHFFFAOYSA-N
SMILES
O=C(C1(CCC2)C(CC3)C2C3CC1)Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: low | Reproductive effective: none
PropertyValue
CAS Number 100020-95-9
Molecule Name Octahydro-4H-1,4-ethanoindene-4-carbonyl chloride
Molecular Formula C12H17OCl
SMILES O=C(C1(CCC2)C(CC3)C2C3CC1)Cl
InChI InChI=1S/C12H17ClO/c13-11(14)12-6-1-2-9-8(5-7-12)3-4-10(9)12/h8-10H,1-7H2
InChI Key JFDNLCLFCJWMAD-UHFFFAOYSA-N
CanonicalSyTyLFy 93d0a91ba83b1d66
TotalMolweight 212.719
Molecular Weight 212.719
MonoisotopicMass 212.096792
CLogP 2.3219
CLogS -2.96
H Acceptors 1
TotalSurfaceArea 150.4
Relative PSA 0.086702
PolarSurfaceArea 17.07
Drug-likeness -11.962
Mutagenic high
Tumorigenic none
Reproductive Effective none
Irritant low
Nasty Functions acyl-halogenide type
Shape Index 0.42857
Molecula Flexibility 0.3325
Molecular Complexity 0.73369
Fragments 1
Non HAtoms 14
NonCHAtoms 2
Electronegative Atoms 2
StereoCenters 4
Rotatable Bond 1
Rings Closures 3
Small Rings 4
Sp3Atoms 11
StereoCon unknown chirality

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