70680603
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7.1962
3.732
6.3301
4.5981
2.866
2
4.5981
5.4641
5.4641
4.5981
4.5981
6.3301
5.4641
6.3301
6.3301
6.3301
5.4641
4.5981
3.732
5.4641
2.866
4.0611
6.8671
5.4641
6.8671
6.8671
4.0611
3.9441
4.3426
6.3301
2.3291
-2.155
-2.155
4.345
4.345
-4.655
-3.155
1.345
-0.155
0.845
-0.655
-1.655
-0.655
-2.155
1.345
-1.655
2.345
2.845
2.345
-3.155
3.845
-3.655
-0.345
-0.345
-2.775
1.035
2.655
2.655
-3.7376
-3.0473
4.965
-4.965
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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
392
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07239000000000000000000000000000000000000003C400000000000000001C000001F00000800000C0CE19E0E3C8E92081600A80334F74C0282882035222008D8217E6CD80D26FAC4B59F8679A8E6C011CBF9C7B8D9F39E00000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-(carboxymethoxy)-5-fluoro-phenyl]pyridine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-(carboxymethoxy)-5-fluorophenyl]-3-pyridinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-fluoranyl-5-(2-hydroxy-2-oxoethyloxy)phenyl]pyridine-3-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
6-[3-(carboxymethoxy)-5-fluoro-phenyl]nicotinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JGGHMGTXTAKFQV-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.054301
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H10FNO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.231303
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=NC=C1C(=O)O)C2=CC(=CC(=C2)F)OCC(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC(=NC=C1C(=O)O)C2=CC(=CC(=C2)F)OCC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
96.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
291.054301
21
0
0
0
0
0
0
0
1
1