12313426
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17
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17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
2
3
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5
6
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1
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1
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1
1
1
2
10
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15
12
20
2
1
11
10
13
16
21
1
1
12
1
14
10
18
2
1
13
2
11
14
19
1
1
15
5
17
10
22
2
1
16
6
11
17
23
1
1
1
5
255
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4.779
4.0025
4.8934
5.9115
6.7131
8.4683
8.6931
2.1882
1.5634
6.2522
6.7522
4.5202
4.2614
4.998
6.9193
7.724
7.8271
2.6882
2.4294
5.8272
7.1772
7.4016
8.3026
7.7949
-1.0797
1.8181
2.8293
2.2415
-2.8293
0.2109
-1.9457
-1.7386
0.5933
-1.1138
-0.2477
-0.1138
0.8522
1.8348
-1.8508
-0.4569
-1.4457
-0.8726
0.0933
-1.8499
0.4884
-2.2403
-0.6799
-2.0648
6
6
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
447
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
0000037180700000078000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C10H5Cl9/c11-3-1-2(4(12)5(3)13)9(17)7(15)6(14)8(1,16)10(9,18)19/h1-5H/t1-,2+,3+,4-,5?,8-,9+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
OCHOKXCPKDPNQU-MSFPVELZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
443.752899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H5Cl9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
444.2237
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C(C(C(C1Cl)Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
[C@@H]12[C@@H]([C@H](C([C@H]1Cl)Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
439.758799
19
6
6
0
0
0
0
0
1
1