21597610
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6
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28
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41
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2
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255
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3.25
8.3368
2.3941
9.0466
2.6089
4.868
6.1632
4.059
5.175
5.677
6.4702
4.5584
6.7012
5.368
5.6728
3.5643
2.5668
4.368
4.868
3.2563
2
7.3805
7.6667
4.0633
2.4782
8.2096
3.0544
4.8974
5.7869
6.5571
4.8774
6.3916
5.988
6.1754
3.6022
2.3115
4.7331
4.868
2.7434
1.3808
7.7904
7.8851
3.8531
1.8714
-0.7402
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
2.6465
-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
-1.1418
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
3
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
8
6
1
7
6
7
6
7
10
11
12
13
8
9
8
9
26
2
27
3
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
1070
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
00000371E0783800001000000000000000000000000183060C1800000000068D000000000000001A00400000018F14A0800200080000040008000090080000000000000000000100002000001200000002000004000000000188E8FC8F8000000000000000800004000020000188000C400000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C22H17BrO4/c23-22-12-4-1-2-7(12)18(24)26-16-6-3-5(15(16)22)14-17-13(3)20(9(2)6)10(1)8(19(25)27-17)11(4)21(14,20)22/h1-17H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
PXOPHDPGGWGZFB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
424.031021
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H17BrO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.27198
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O
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
424.031021
27
20
0
20
0
0
0
0
1
1