70702443
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4.5981
2.866
6.3301
5.4641
4.5981
5.4641
4.5981
4.5981
3.732
6.3301
5.4641
5.4641
4.5981
5.4641
3.732
6.3301
5.4641
3.732
4.5981
2
4.0611
6.8671
5.4641
6.001
3.1951
6.8671
6.001
4.042
3.1951
3.422
4.0611
1.69
1.4631
2.31
0.5
-0.5
0.5
-4
3.5
2
-0.5
2.5
-1
2.5
4
-1
-2.5
1
-2
3.5
-2
4
-3.5
-1
2.19
2.19
4.62
-0.69
-2.31
3.81
-2.31
4.5369
4.31
3.4631
-3.81
-0.4631
-1.31
-1.5369
8
8
8
8
8
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8
8
8
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1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
347
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
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
00000371C07238000000000000000000000000000000000000003C400000000000000001C000001E00000000000C04E19A063E8E930C1400A80238F7CC0082882035222008D8213EECD80D26FAC4B59B863BAAE6C011CAE9C79ADD12CE20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-methyl-3-pyridin-1-iumcarboxylic acid (4-formyl-2-methoxyphenyl) ester
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-formyl-2-methoxyphenyl) 1-methylpyridin-1-ium-3-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-methanoyl-2-methoxy-phenyl) 1-methylpyridin-1-ium-3-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-methylpyridin-1-ium-3-carboxylic acid (4-formyl-2-methoxy-phenyl) ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H14NO4/c1-16-7-3-4-12(9-16)15(18)20-13-6-5-11(10-17)8-14(13)19-2/h3-10H,1-2H3/q+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
JTYVTKHMLLLQBY-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
272.092283
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H14NO4+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
272.27596
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C[N+]1=CC=CC(=C1)C(=O)OC2=C(C=C(C=C2)C=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
56.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
272.092283
20
0
0
0
0
0
0
0
1
1