70612790
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6.001
3.135
4.001
1.403
2.269
2.269
1.403
0.5369
1.403
3.135
2.269
1.403
3.135
2.269
3.135
1.403
2.481
2.8796
0.783
1.403
0.8469
0
0.2269
2.023
0.866
3.672
0.866
3.672
2.0569
1.6584
3.672
3.715
7.62
6.12
1.62
2.12
3.12
0.62
2.12
3.62
3.62
5.12
4.62
4.62
6.12
6.62
2.24
1.5374
2.2277
0.62
0
2.6569
2.43
1.5831
0.62
3.31
3.31
4.93
4.93
6.7026
6.0123
7.93
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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
179
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703020000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08E40000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-isobutylphenyl)acetic acid;sodium
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(2-methylpropyl)phenyl]acetic acid;sodium
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(2-methylpropyl)phenyl]acetic acid;sodium
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(2-methylpropyl)phenyl]ethanoic acid;sodium
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-isobutylphenyl)acetic acid;sodium
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C12H16O2.Na/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14;/h3-6,9H,7-8H2,1-2H3,(H,13,14);
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NPMHWFQICRMXOD-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
215.104799
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C12H16NaO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
215.244009
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC1=CC=C(C=C1)CC(=O)O.[Na]
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
215.104799
15
0
0
0
0
0
0
0
2
1