53223703
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
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
1
1
1
1
1
2
2
3
4
4
5
5
5
6
6
7
8
8
9
9
10
11
12
12
13
13
13
14
14
15
15
15
16
16
17
19
19
19
10
15
18
34
18
7
17
6
7
9
8
13
12
10
20
11
21
11
22
14
18
23
24
25
16
26
19
27
28
17
29
30
31
32
33
1
1
1
1
2
1
2
2
1
1
1
1
2
2
1
2
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
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
23
24
25
26
27
28
29
30
31
32
33
34
3.732
6.3301
5.4641
2.866
3.732
2.866
3.732
2.866
4.5981
3.732
4.5981
4.5981
2
4.5981
4.5981
3.732
2.866
5.4641
4.5981
2.3291
5.135
5.135
2.31
1.4631
1.69
5.135
5.2087
4.8101
3.732
2.3291
3.9781
4.5981
5.2181
6.8671
-2.25
2.25
0.75
2.25
0.75
0.25
1.75
-0.75
0.25
-1.25
-0.75
2.25
0.75
3.25
-2.75
3.75
3.25
1.75
-3.75
-1.06
0.56
-1.06
1.2869
1.06
0.2131
3.56
-2.8577
-2.1674
4.37
3.56
-3.75
-4.37
-3.75
1.94
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
6
7
8
9
10
12
14
16
7
17
6
9
8
12
10
11
11
14
16
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
308
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07230000000000000000000000000000000000000003C400000000000000001C000001E00000800000C0CE19E063E8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C798D9F38EA0000100001000004000020000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-ethoxy-2-methylphenyl)-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-ethoxy-2-methylphenyl)pyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-ethoxy-2-methyl-phenyl)pyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-ethoxy-2-methyl-phenyl)nicotinic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H15NO3/c1-3-19-11-6-7-12(10(2)9-11)14-13(15(17)18)5-4-8-16-14/h4-9H,3H2,1-2H3,(H,17,18)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XWDAHXSRBNSELA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.105193
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H15NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.2845
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC1=CC(=C(C=C1)C2=C(C=CC=N2)C(=O)O)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCOC1=CC(=C(C=C1)C2=C(C=CC=N2)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
59.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
257.105193
19
0
0
0
0
0
0
0
1
7