5,7-Dibromo-1,3-benzothiazol-2-amine

CAS Number: 1000289-40-6
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Nc1nc2cc(Br)cc(Br)c2s1
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
C7H4N2Br2S
Molecular Weight
307.997
Drug-likeness
-2.2608
CAS
1000289-40-6
InChI key
NBNMHIGTHJFJAH-UHFFFAOYSA-N
SMILES
Nc1nc2cc(Br)cc(Br)c2s1
ChemrytIQ

CAS Information Snapshot

1 database item
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
PropertyValue
CAS Number 1000289-40-6
Molecule Name 5,7-Dibromo-1,3-benzothiazol-2-amine
Molecular Formula C7H4N2Br2S
SMILES Nc1nc2cc(Br)cc(Br)c2s1
InChI InChI=1S/C7H4Br2N2S/c8-3-1-4(9)6-5(2-3)11-7(10)12-6/h1-2H,(H2,10,11)
InChI Key NBNMHIGTHJFJAH-UHFFFAOYSA-N
CanonicalSyTyLFy 28f70a71f1f78f6b
TotalMolweight 307.997
Molecular Weight 307.997
MonoisotopicMass 305.84619
CLogP 3.2351
CLogS -4.327
H Acceptors 2
H Donors 1
TotalSurfaceArea 148.34
Relative PSA 0.31414
PolarSurfaceArea 67.15
Drug-likeness -2.2608
Mutagenic none
Tumorigenic none
Reproductive Effective none
Irritant none
Shape Index 0.58333
Molecular Complexity 0.79511
Fragments 1
Non HAtoms 12
NonCHAtoms 5
Electronegative Atoms 5
Rings Closures 2
Small Rings 2
Aromatic Rings 2
Aromatic Atoms 9
Aromatic Nitrogens 1
BasicNitrogens 1

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