70256847
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8
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6
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6
6
6
6
6
6
6
1
1
1
1
1
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1
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1
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2
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2
1
2
1
1
1
1
1
1
1
1
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1
1
1
1
14
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25
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2
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1
5
255
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4.5981
2
6.3301
7.1962
4.5981
3.732
4.5981
3.732
4.5981
5.4641
5.4641
2.866
2.866
5.4641
5.4641
6.3301
6.3301
3.1951
4.5981
6.001
6.001
2.246
2.866
3.486
6.3301
6.9501
6.3301
5.7101
7.7331
0.5
-2
2.5
1
2.5
-2
-0.5
-1
-2.5
-1
-2
-2.5
-3.5
1
2
0.5
3.5
-0.69
-3.12
-0.69
-2.31
-3.5
-4.12
-3.5
-0.12
3.5
4.12
3.5
0.69
8
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
321
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
1
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
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C04A09802320E800006008802A0D208020208002420000888014608C80D363284351E823920A4C0110AA9878AC8B08E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (E)-2-(3-acetylphenoxy)-3-hydroxy-prop-2-enoate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-2-(3-acetylphenoxy)-3-hydroxy-2-propenoic acid methyl ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (E)-2-(3-acetylphenoxy)-3-hydroxyprop-2-enoate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
methyl (E)-2-(3-ethanoylphenoxy)-3-oxidanyl-prop-2-enoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-2-(3-acetylphenoxy)-3-hydroxy-acrylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H12O5/c1-8(14)9-4-3-5-10(6-9)17-11(7-13)12(15)16-2/h3-7,13H,1-2H3/b11-7+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SVWUOCMPJLUSNR-YRNVUSSQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.068473
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H12O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.22068
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=CC=C1)OC(=CO)C(=O)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=CC=C1)O/C(=C/O)/C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.068473
17
0
0
0
1
1
0
0
1
6