3600596
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8
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8
6
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6
6
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6
6
6
1
1
1
1
1
1
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1
1
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6
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10
12
3
1
7
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17
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1
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9
14
15
3
1
9
1
8
11
18
3
1
1
5
255
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4.2155
3.3836
3.8966
2
2.3143
4.5816
3.7155
3.7155
4.5816
5.4476
5.4476
4.3723
2.9785
2.721
3.3088
3.4898
3.1488
4.5816
5.6596
6.0582
6.0582
5.6596
4.3714
4.9888
2.6562
2.1044
2.7858
4.0562
3.2377
2.9234
-0.5306
-2.6055
1.6919
-1.4915
0.9875
-1.5306
-1.0306
-0.0306
0.4694
-1.0306
-0.0306
-2.5024
-1.6977
-0.1351
0.8829
2.6055
-0.7792
1.0894
-1.6132
-0.923
-0.1383
0.552
-3.1224
-2.5685
0.4815
-0.2
-0.7518
2.8577
3.1719
2.3533
3
3
3
3
6
7
8
9
10
13
14
11
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
379
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0703800000000000000000000000000000122448000300000000000120048000000001A00000000000F54A08002020800000400080000900800000000000000000001000000010016000000020000052000020001CBECFC8F80000000000000004000060000300000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C11H14O5/c1-10(9(13)14-2)6-3-4-11(16-6)5-15-8(12)7(10)11/h6-7H,3-5H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HVRYQSOBKGUPLN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
226.084124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C11H14O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
226.22586
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C2CCC3(C1C(=O)OC3)O2)C(=O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1(C2CCC3(C1C(=O)OC3)O2)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
61.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
226.084124
16
4
0
4
0
0
0
0
1
1