70594581
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
53
30
8
8
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
3
3
4
5
5
5
5
6
6
7
7
7
8
8
9
9
11
11
12
12
13
10
22
10
6
7
10
14
8
9
15
16
17
11
18
12
19
13
20
13
21
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
2
1
2
1
1
1
5
6
7
10
14
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
3.903
0
4.769
5.635
3.903
3.903
3.0369
4.769
3.0369
4.769
4.769
3.0369
3.903
3.903
3.3469
2.5
2.7269
5.3059
2.5
5.3059
2.5
5.3059
0
2.655
5.5
4
4
3
4.5
2.5
2.5
4.5
1.5
1.5
1
4.62
5.0369
4.81
3.9631
2.81
2.81
1.19
1.19
5.81
3
8
8
8
8
8
8
5
6
6
8
9
11
12
7
8
9
11
12
13
13
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
162
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
00000371C0703000000200020000000000000000000000000000300000000000000000010000001A00200800000D00829800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-iodophenyl)propanoic acid;zinc
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-iodophenyl)propanoic acid;zinc
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-iodophenyl)propanoic acid;zinc
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-iodophenyl)propanoic acid;zinc
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-iodophenyl)propionic acid;zinc
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C9H9IO2.Zn/c1-6(9(11)12)7-2-4-8(10)5-3-7;/h2-6H,1H3,(H,11,12);
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MWTKMQCLHDPXTE-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
339.89387
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C9H9IO2Zn
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
341.45103
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1=CC=C(C=C1)I)C(=O)O.[Zn]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C1=CC=C(C=C1)I)C(=O)O.[Zn]
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
339.89387
13
1
0
1
0
0
0
0
2
1