57507835
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
17
17
17
17
17
17
17
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
3
4
5
6
7
8
8
8
8
9
9
9
10
10
11
11
13
13
14
14
14
15
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17
10
11
12
12
13
15
16
9
10
13
18
11
14
19
12
16
12
17
15
20
15
21
22
23
17
24
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
8
9
10
13
18
3
1
9
8
11
14
19
3
1
10
1
8
12
16
3
1
11
2
9
12
17
3
1
13
5
8
15
20
3
1
15
6
13
14
23
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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16
17
18
19
20
21
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24
5.6622
6.4386
5.5477
4.5296
3.7965
2
7.8199
4.5483
4.2062
5.921
6.1798
5.4432
3.7633
3.2129
2.9397
7.3199
7.5787
4.8638
4.101
3.2207
3.2549
2.6021
2.8639
8.1286
-1.3367
1.561
2.5723
1.9845
-2.5723
-1.3582
-1.7456
-0.9628
-0.0231
-0.3708
0.5951
1.5777
-1.5728
-0.0604
-1.0162
-0.8796
0.0863
-1.4965
0.5879
-1.8727
0.5582
0.0464
-1.6316
0.3726
3
3
3
3
3
3
8
9
10
11
13
15
13
14
1
2
5
6
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
419
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
0000037180700000070000000000000000000000000183040000200000000000180000000000001802000000000D038000C00000000000008000204200000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C10H7Cl7/c11-4-1-3-6(7(4)13)9(15)5(12)2-8(3,14)10(9,16)17/h2-4,6-7H,1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KHIYUUKUDAFMRH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
373.833794
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C10H7Cl7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
375.33358
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2C(C(C1Cl)Cl)C3(C(=CC2(C3(Cl)Cl)Cl)Cl)Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1C2C(C(C1Cl)Cl)C3(C(=CC2(C3(Cl)Cl)Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
0
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
371.836744
17
6
0
6
0
0
0
0
1
1