12303031
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6
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6
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1
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9
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13
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17
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255
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5.1259
4.3494
5.2403
6.2584
7.06
9.04
2.5351
1.9102
6.5991
7.0991
4.867
4.6082
5.3448
7.2662
8.0709
8.174
3.0351
2.7763
6.1741
7.5241
7.7485
8.137
8.6909
8.1418
-1.0797
1.8181
2.8293
2.2415
-2.8293
-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
0.1595
-0.4578
-2.0648
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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
459
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/C10H6Cl8/c11-3-1-2-4(5(3)12)9(16)7(14)6(13)8(2,15)10(9,17)18/h2-5H,1H2/t2-,3+,4-,5+,8-,9+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
BIWJNBZANLAXMG-DPSYREKSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.791871
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C10H6Cl8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
409.77864
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1[C@@H]2[C@H]([C@H]([C@H]1Cl)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
405.797772
18
6
6
0
0
0
0
0
1
1