21597602
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3.7506
5.0885
2
8.8373
2.8947
9.5472
3.1094
5.3686
6.6638
4.5596
5.6756
6.1776
6.9708
5.059
7.2018
5.8686
6.1733
4.0649
3.0673
4.8686
5.3686
3.7569
2.5006
7.881
8.1673
4.5639
2.9788
8.7102
3.5549
6.2875
7.0577
5.378
6.8922
6.4886
6.676
4.1028
2.8121
5.2337
5.3686
3.244
1.8814
8.2909
8.3857
4.3537
-0.7402
2.9017
-1.064
2.2828
-0.2613
0.7747
1.3996
-1.9158
2.0922
-1.328
2.0922
-1.328
1.1529
-2.8604
2.8984
-0.3769
0.5693
-2.8596
-2.983
-0.3769
1.1529
-1.9144
-2.1529
0.82
2.983
0.5693
-1.2688
1.3219
0.5043
-0.7178
0.539
-3.392
3.4356
-0.3761
0.2064
-3.4784
-3.5481
0.1242
0.5329
-2.2627
-2.1849
0.3548
3.5633
1.1526
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
10
8
1
2
24
24
25
25
12
13
14
15
26
26
27
27
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1100
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
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
00000371C0783800001800000000000000000000000183060C1800000000068D000000000000001A00400000018F14A0800200080000040008000090080000000000000000000100002000001200000002000004000000000188E8FC8F8000000000000000800004000020000188000C400000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H15Br3O4/c23-20-9-1-2-8-5-7(1)18(20)11-3-4-12(13(11)28-16(5)26)19(8,18)21(24)10(2)6(9)17(27)29-22(25,14(3)20)15(4)21/h1-15H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
NNXUXIIWOJXUKO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
581.849999
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H15Br3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
583.0641
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br)Br)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4(OC2=O)Br)Br)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
579.852045
29
16
0
16
0
0
0
0
1
1