69689953
1
2
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7
8
9
10
11
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13
14
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16
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20
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22
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26
27
28
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
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6
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12
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13
15
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16
7
24
12
16
8
14
28
14
7
8
17
18
14
19
9
10
11
12
20
13
21
15
15
22
23
25
26
27
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
7
1
6
14
19
3
1
1
5
255
1
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6
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28
3.732
2
2.866
5.4641
6.3301
4.5981
4.5981
3.732
3.732
2.866
4.5981
2.866
4.5981
5.4641
3.732
2
4.8101
5.2087
4.5981
2.3291
5.135
5.135
3.732
3.732
1.38
2
2.62
6.001
2.345
-2.655
0.845
3.345
1.845
0.845
1.845
0.345
-0.655
-1.155
-1.155
-2.155
-2.155
2.345
-2.655
-3.655
0.2624
0.9527
2.465
-0.845
-0.845
-2.465
-3.275
2.965
-3.655
-4.275
-3.655
3.655
3
8
8
8
8
8
8
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13
1
10
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15
15
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
263
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80D363684351A80712024E01109A9878BC8B08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(3-methoxyphenyl)-4-oxo-butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-(3-methoxyphenyl)-4-oxobutanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(3-methoxyphenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-hydroxy-4-keto-4-(3-methoxyphenyl)butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H12O5/c1-16-8-4-2-3-7(5-8)9(12)6-10(13)11(14)15/h2-5,10,13H,6H2,1H3,(H,14,15)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BLBJSHFKBBVZBF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
224.068473
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C11H12O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
224.20998
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)C(=O)CC(C(=O)O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC(=C1)C(=O)CC(C(=O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
83.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
224.068473
16
1
0
1
0
0
0
0
1
2