14381432
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9
7
17
21
27
3
1
10
8
18
21
28
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1
11
6
18
22
29
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1
12
5
17
22
30
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13
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31
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14
6
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32
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1
15
7
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24
33
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34
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5
255
1
2
3
4
5
6
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6.9304
7.2474
5.2271
7.9924
4.3609
5.068
3.6538
4.3609
2.7693
4.8145
5.9526
3.9073
3.8843
6.488
2.2339
4.8375
2.9256
5.7962
2.3952
6.3266
2.6563
6.0656
6.7218
2
5.9556
7.1846
2.155
4.7223
6.5668
3.9996
4.0115
7.0988
1.623
4.7103
2.4872
6.2346
1.9568
6.765
6.6856
2.1122
1.4307
7.3262
1.6022
-2.3371
2.3371
-0.2852
0.8579
0.1508
0.1508
-0.5564
0.6044
-1.4409
-0.3028
1.7424
2.2778
-0.3259
0.6274
-1.9763
1.5861
-1.2846
2.1164
-1.8149
-0.3808
0.6823
0.6486
-0.3471
1.6521
-0.8747
0.6885
-2.054
-0.3869
2.3555
2.8846
-0.4318
0.7333
-2.5831
2.0245
-1.723
2.5548
-2.2533
0.6819
-0.678
-0.5926
0.5101
3
3
3
3
3
3
3
3
9
10
11
12
13
14
15
16
7
8
6
5
5
6
7
8
0
Compound
Canonicalized
5
2010.07.16
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
963
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0783800000000000000000000000000600183060C18000000000489000000000000001A00000000000F14A0800200080000040008000090080000000000000000000100000000001200000002000004000000000188E8FC8F8000000000000000800004000020000180000C000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H16O4/c23-17-5-7-1-2-9(5)21-13-4-3-11(15(13)25-17)19(7,21)20-8(1)6-10(2)22(20,21)14(4)16(12(3)20)26-18(6)24/h1-16H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GNBQPAQMMKAQQH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.104859
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H16O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.36004
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
52.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.104859
26
8
0
8
0
0
0
0
1
1