53224534
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38
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255
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5.4641
12.3923
11.5263
9.7942
8.0622
6.3301
7.1962
8.9282
4.5981
3.732
8.0622
6.3301
7.1962
8.9282
3.732
2.866
9.7942
10.6603
10.6603
2.866
2
2
11.5263
7.1962
4.1996
4.9966
8.5991
5.7932
7.1962
8.3913
4.269
2.866
9.7942
11.1972
2.866
1.4631
1.4631
12.9292
-0.25
0.75
2.25
-0.75
-0.75
-0.75
-0.25
-0.25
-0.75
-0.25
-1.75
-1.75
-2.25
0.75
0.75
-0.75
1.25
0.75
-0.25
1.25
-0.25
0.75
1.25
0.37
-1.225
-1.225
-2.06
-2.06
-2.87
1.06
1.06
-1.37
1.87
-0.56
1.87
-0.56
1.06
1.06
8
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
381
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07A30000000000000000000000000000000000000003C608000000000000001D000001E00000800000C0CE19E063C8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C7B8D9F39E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(3-benzyloxyphenyl)pyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(3-phenylmethoxyphenyl)-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(3-benzoxyphenyl)nicotinic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H15NO3/c21-19(22)16-9-10-18(20-12-16)15-7-4-8-17(11-15)23-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,22)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZFTMYOJNFOEMLZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
305.105193
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H15NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
305.3273
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC=C(C=C3)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)COC2=CC=CC(=C2)C3=NC=C(C=C3)C(=O)O
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
305.105193
23
0
0
0
0
0
0
0
1
1