59894510
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33
8
8
6
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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
1
1
1
1
1
1
2
3
3
3
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17
17
15
33
15
4
5
18
19
10
15
20
7
9
7
8
13
21
11
12
11
22
23
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25
26
14
27
16
28
16
17
29
30
31
32
1
1
2
1
1
1
1
1
1
1
2
1
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2
1
1
1
1
2
1
1
1
1
1
2
1
2
1
1
1
1
1
1
1
4
3
10
15
20
3
1
1
5
255
1
2
3
4
5
6
7
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10
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33
2.5369
3.403
5.135
4.269
6.001
7.7331
6.8671
7.7331
6.001
4.269
6.8671
8.627
8.627
9.5331
3.403
9.5331
10.3972
4.7365
5.5335
4.8059
6.8671
5.4641
4.889
4.269
3.649
6.8671
8.6199
8.6199
10.0688
10.7093
10.9329
10.0851
2
-0.0173
-1.5173
-0.5173
-0.0173
-0.0173
-0.0173
-0.5173
0.9827
0.9827
0.9827
1.4827
1.5173
-0.552
1.0035
-0.5173
-0.0381
1.5068
-0.9923
-0.9923
0.2927
-1.1373
1.2927
0.9827
1.6027
0.9827
2.1027
2.1373
-1.172
-0.3502
0.9711
1.8189
2.0426
-0.3273
3
8
8
8
8
8
8
8
8
8
8
8
4
5
5
6
6
6
8
8
9
12
13
14
10
7
9
7
8
13
11
12
11
14
16
16
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
274
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0703000000000000000000000000000000000000000306000000000000000C15000001A00000800000D008098003208C0000200880220D2080002000020000008880100008808203280111080600024800008880788C8E08EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-3-(6-methyl-2-naphthyl)propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-3-(6-methyl-2-naphthalenyl)propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-3-(6-methylnaphthalen-2-yl)propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-3-(6-methylnaphthalen-2-yl)propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-methyl-3-(6-methyl-2-naphthyl)propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H16O2/c1-10-3-5-14-9-12(4-6-13(14)7-10)8-11(2)15(16)17/h3-7,9,11H,8H2,1-2H3,(H,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
PAVZBWUYEVKCMP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.11503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H16O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.28634
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1)C=C(C=C2)CC(C)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC2=C(C=C1)C=C(C=C2)CC(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
228.11503
17
1
0
1
0
0
0
0
1
1