52693652
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2.1953
5.626
5.626
3.8047
4.732
3.866
4.732
6.5321
6.5321
3
3.866
3.866
3
2.5
3.5
3
3
2
4
2.5
3.5
6.7411
7.1429
7.1429
6.7411
2.4631
3.866
4.403
2.4631
2.4631
1.38
4.62
2.19
3.81
-1.22
1.829
3.8983
-1.22
2.3636
1.8636
3.3636
2.3428
3.3844
2.3636
3.8636
0.8636
3.3636
-2.1662
-2.1662
-0.6364
0.3636
-3.0322
-3.0322
-3.8983
-3.8983
1.7591
2.4489
3.2783
3.9681
2.0536
4.4836
0.5536
3.6736
0.6736
-3.0322
-3.0322
-4.4352
-4.4352
8
8
8
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8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
389
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A300040000000000000000000000000016000000034608000000000005891F400001E04000000000C0CA1DE0230C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE80790C0300E00000100000841000000020000108200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[(E)-2-(2,3-dihydro-1,4-benzodioxin-5-yl)vinyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C17H13NO2S/c1-2-7-15-13(5-1)18-16(21-15)9-8-12-4-3-6-14-17(12)20-11-10-19-14/h1-9H,10-11H2/b9-8+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
BMFLYYSMHWCZDR-CMDGGOBGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.0667
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C17H13NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.35562
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=C(C=CC=C2O1)C=CC3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COC2=C(C=CC=C2O1)/C=C/C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
59.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
295.0667
21
0
0
0
1
1
0
0
1
1