54689176
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30
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255
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5.5047
7.6271
8.3764
6.6897
3.6803
5.0047
4.3197
6.0047
4.6957
3.2992
6.3137
2.9773
4.6397
7.3291
2.633
7.7102
2
8.0321
6.4913
4.0523
4.8381
5.2271
2.1706
2.2199
3.0953
2.1312
1.394
1.8688
8.638
8.232
1.268
1.8671
-1.5926
-1.0556
0.9125
-0.2708
-1.0556
-0.2708
0.6802
-0.8468
0.6802
0.1438
-2.003
0.9125
-1.5926
-0.8468
0.3555
0.1438
-1.643
-2.2014
-2.5904
-1.8046
-1.1795
-2.0549
-2.0056
0.9614
0.4867
-0.2505
0.275
2.003
8
8
8
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8
8
8
8
8
8
8
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8
1
1
4
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18
18
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
412
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07330004000000000000000000000000001200000002C400000000000005801F800001E04100800000C0C81DE0002C1D2C81208AC032572540083D0A0612838009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H12N2O2S/c1-5-6(2)10-11-12(8(16)4-9(17)15-11)18-13(10)14-7(5)3/h4H,1-3H3,(H2,15,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OGRVZGBYHJPTOD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.061949
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H12N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.31158
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(N=C2C(=C1C)C3=C(S2)C(=CC(=O)N3)O)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=C(N=C2C(=C1C)C3=C(S2)C(=CC(=O)N3)O)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
90.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
260.061949
18
0
0
0
0
0
0
0
1
9