70424778
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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
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24
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7
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10
16
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13
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15
25
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1
1
1
1
2
2
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
5
1
7
10
16
3
1
1
5
255
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4.5981
3.732
2.866
2
4.5981
3.732
3.732
4.5981
2.866
5.4641
3.732
4.5981
2.866
2.866
2.866
5.3342
5.135
2.3291
5.1541
6.001
5.7741
5.135
2.3291
5.135
2.246
2.866
3.486
3.345
-2.155
2.345
-2.155
2.345
0.845
1.845
0.345
0.345
1.845
-1.155
-0.655
-0.655
-2.655
-3.655
2.77
0.655
0.655
1.3081
1.535
2.3819
-0.965
-0.965
3.655
-3.655
-4.275
-3.655
3
8
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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
241
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703800000000000000000000000000000000000000300000000000000000010000001A00000800000C14A09802320E800006008802A0D208020208002420000888014608C80C363284351A827B20A4C01108A98788CCA0CE20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-(2-hydroxypropanoyl)phenyl] acetate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid [4-(2-hydroxy-1-oxopropyl)phenyl] ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-(2-hydroxypropanoyl)phenyl] acetate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
[4-(2-oxidanylpropanoyl)phenyl] ethanoate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
acetic acid (4-lactoylphenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C11H12O4/c1-7(12)11(14)9-3-5-10(6-4-9)15-8(2)13/h3-7,12H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BOOQRLXFFLCMLB-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
208.073559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C11H12O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
208.21058
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(=O)C1=CC=C(C=C1)OC(=O)C)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C(=O)C1=CC=C(C=C1)OC(=O)C)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
63.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
208.073559
15
1
0
1
0
0
0
0
1
4