70631290
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7
8
9
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26
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
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6
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8
8
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11
12
9
22
9
5
6
9
13
7
8
14
15
16
10
17
11
18
12
19
12
20
21
1
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
1
4
5
6
9
13
3
1
1
5
255
1
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3
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5
6
7
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5.135
2.269
3.135
1.403
1.403
0.5369
0.5369
2.269
2.269
0.5369
2.269
1.403
1.403
0.8469
0
0.2269
0
2.8059
0
2.8059
1.403
2.8059
2.465
5.12
3.62
3.62
2.62
4.12
2.12
2.12
4.12
1.12
1.12
0.62
4.24
4.6569
4.43
3.5831
2.43
2.43
0.81
0.81
0
5.43
3
8
8
8
8
8
8
4
5
5
7
8
10
11
6
7
8
10
11
12
12
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
137
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C0703000000000200000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron;2-phenylpropanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron;2-phenylpropanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron;2-phenylpropanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
iron;2-phenylpropanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
hydratropic acid;iron
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C9H10O2.Fe/c1-7(9(10)11)8-5-3-2-4-6-8;/h2-7H,1H3,(H,10,11);
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YJVJAEGVJMFHBD-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
206.003017
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C9H10FeO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
206.0195
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1=CC=CC=C1)C(=O)O.[Fe]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1=CC=CC=C1)C(=O)O.[Fe]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
206.003017
12
1
0
1
0
0
0
0
2
1