67521363
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6
1
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255
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2
2.366
3.366
3.732
9.7942
8.0622
8.0622
7.1962
6.3301
8.0622
5.4641
8.9282
6.3301
4.5981
5.4641
4.5981
9.7942
9.7942
8.9282
8.9282
2.866
7.5947
6.7976
5.4641
6.8671
5.4641
4.0611
10.3312
10.3312
8.9282
9.7942
-1.06
0.306
-1.426
-0.06
1.44
1.44
-1.56
-0.06
-0.56
-0.56
-0.06
-0.06
-1.56
-0.56
-2.06
-1.56
-0.56
-1.56
-2.06
0.94
-0.56
0.4149
0.4149
0.56
-1.87
-2.68
-1.87
-0.25
-1.87
-2.68
2.06
8
8
8
8
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8
8
8
8
8
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19
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19
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
362
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
00000371C07231800000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CC19E143C8E92081600A80334F74C0082882035222008D8213E6CD80C26FAC4B59B8471A866C011C8F9C798D9F38E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(trifluoromethoxy)phenyl]methyl]-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(trifluoromethoxy)phenyl]methyl]pyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(trifluoromethyloxy)phenyl]methyl]pyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(trifluoromethoxy)benzyl]nicotinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H10F3NO3/c15-14(16,17)21-10-4-1-3-9(7-10)8-12-11(13(19)20)5-2-6-18-12/h1-7H,8H2,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UROMUUCKKYPCNH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
297.061278
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H10F3NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
297.22931
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC(=C1)OC(F)(F)F)CC2=C(C=CC=N2)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=CC(=C1)OC(F)(F)F)CC2=C(C=CC=N2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
297.061278
21
0
0
0
0
0
0
0
1
1