{3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1)

CAS Number: 100022-13-7
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O=C(c1ccccc1)c(cc1)cc2c1OCC(CN1CCOCC1)O2.Cl
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
HCl.C20H21NO4
Molecular Weight
339.39
Drug-likeness
2.3133
CAS
100022-13-7
InChI key
XMDJIURQLSRTIO-LMOVPXPDSA-N
SMILES
O=C(c1ccccc1)c(cc1)cc2c1OCC(CN1CCOCC1)O2.Cl
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 100022-13-7
Molecule Name {3-[(Morpholin-4-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}(phenyl)methanone--hydrogen chloride (1/1)
Molecular Formula HCl.C20H21NO4
SMILES O=C(c1ccccc1)c(cc1)cc2c1OCC(CN1CCOCC1)O2.Cl
InChI InChI=1S/C20H21NO4.ClH/c22-20(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-17(14-24-18)13-21-8-10-23-11-9-21;/h1-7,12,17H,8-11,13-14H2;1H/t17-;/m0./s1
InChI Key XMDJIURQLSRTIO-LMOVPXPDSA-N
CanonicalSyTyLFy 342195540f676682
TotalMolweight 375.851
Molecular Weight 339.39
MonoisotopicMass 339.147059
CLogP 2.3556
CLogS -3.466
H Acceptors 5
TotalSurfaceArea 259.13
Relative PSA 0.17979
PolarSurfaceArea 48
Drug-likeness 2.3133
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.6
Molecula Flexibility 0.40642
Molecular Complexity 0.76921
Fragments 2
Non HAtoms 25
NonCHAtoms 5
Electronegative Atoms 5
StereoCenters 1
Rotatable Bond 4
Rings Closures 4
Small Rings 4
Aromatic Rings 2
Aromatic Atoms 12
Sp3Atoms 11
Symmetricatoms 4
Amines 1
AlkylAmines 1
BasicNitrogens 1
StereoCon racemate

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