A-867744

CAS Number: 1000279-69-5
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CCC(c(cc1-c(cc2)ccc2Cl)c(C)n1-c(cc1)ccc1S(N)(=O)=O)=O
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C20H19N2O3ClS
Molecular Weight
402.901
Drug-likeness
5.7907
CAS
1000279-69-5
InChI key
ABACVOXFUHDKNZ-UHFFFAOYSA-N
SMILES
CCC(c(cc1-c(cc2)ccc2Cl)c(C)n1-c(cc1)ccc1S(N)(=O)=O)=O
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000279-69-5
Molecule Name A-867744
Molecular Formula C20H19N2O3ClS
SMILES CCC(c(cc1-c(cc2)ccc2Cl)c(C)n1-c(cc1)ccc1S(N)(=O)=O)=O
InChI InChI=1S/C20H19ClN2O3S/c1-3-20(24)18-12-19(14-4-6-15(21)7-5-14)23(13(18)2)16-8-10-17(11-9-16)27(22,25)26/h4-12H,3H2,1-2H3,(H2,22,25,26)
InChI Key ABACVOXFUHDKNZ-UHFFFAOYSA-N
CanonicalSyTyLFy da7e83955bd1df8e
TotalMolweight 402.901
Molecular Weight 402.901
MonoisotopicMass 402.08049
CLogP 3.6882
CLogS -7.664
H Acceptors 5
H Donors 1
TotalSurfaceArea 290.53
Relative PSA 0.21946
PolarSurfaceArea 90.54
Drug-likeness 5.7907
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.48148
Molecula Flexibility 0.42109
Molecular Complexity 0.87527
Fragments 1
Non HAtoms 27
NonCHAtoms 7
Electronegative Atoms 7
Rotatable Bond 5
Rings Closures 3
Small Rings 3
Aromatic Rings 3
Aromatic Atoms 17
Sp3Atoms 4
Symmetricatoms 5
Amides 1
Aromatic Nitrogens 1

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