853
1
2
3
4
5
6
7
8
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16
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20
21
22
23
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25
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29
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31
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34
35
53
53
53
53
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
5
5
6
6
7
8
8
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9
9
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10
10
10
11
11
12
12
13
13
14
14
15
15
19
19
20
20
21
21
22
23
16
17
22
23
15
19
18
34
18
24
35
11
30
31
11
12
25
26
18
27
13
14
17
28
16
29
16
17
20
21
23
32
22
33
24
24
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
2
1
1
1
2
1
1
2
11
9
10
18
27
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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20
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22
23
24
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32
33
34
35
2.5369
6.001
6.001
7.7331
4.269
2.5369
4.269
7.7331
2.5369
4.269
3.403
4.269
5.135
3.403
4.269
3.403
5.135
3.403
5.135
6.001
5.135
6.001
6.8671
6.8671
4.481
4.8796
3.403
5.672
2.866
2
2.5369
6.001
4.5981
2.5369
7.7331
0.81
0.81
4.81
1.81
1.81
-4.19
-4.19
3.81
-2.19
-2.19
-2.69
-1.19
-0.69
-0.69
0.81
0.31
0.31
-3.69
2.31
1.81
3.31
3.81
2.31
3.31
-2.7726
-2.0823
-2.07
-1
-1
-2.5
-1.57
1.19
3.62
-4.81
4.43
3
8
8
8
8
8
8
8
8
8
8
8
8
11
12
12
13
14
15
15
19
19
20
21
22
23
9
13
14
17
16
16
17
20
21
23
22
24
24
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
420
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0723800000380000000000000000000000000000000306000000000000000014000001E00300800000C2CC39804300E80400600880220D208000208002020000088818608880E263286B11B827820A4D01108B807D8C8A08E21000000000000004200000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-azanyl-3-[4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
XUIIKFGFIJCVMT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
776.6867
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H11I4NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
776.87002
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
92.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
776.6867
24
1
0
1
0
0
0
0
1
2