58598733
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10
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255
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5.135
6.8671
2.5369
3.403
9.4651
7.7331
8.5991
8.5991
5.135
7.7331
5.135
4.269
5.135
4.269
6.001
6.001
6.001
6.001
6.001
6.8671
5.135
6.8671
3.403
6.8671
7.7331
6.001
5.135
6.001
7.7331
6.8671
8.5991
3.732
6.538
4.5981
6.538
7.404
4.5981
6.8671
5.4641
4.5981
6.001
8.27
6.8671
2
10.0021
-3.25
0.75
-0.75
0.75
-3.75
5.25
3.75
-2.25
0.75
4.25
-0.25
-0.75
-2.25
-1.75
-0.75
-1.75
2.25
1.25
-3.75
2.75
2.75
3.75
-0.25
-3.25
-3.75
-4.75
3.75
4.25
-4.75
-5.25
-3.25
-2.06
-0.44
1.06
-2.06
2.44
2.44
-2.63
-5.06
4.06
4.87
-5.06
-5.87
-0.44
-3.44
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
693
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
8
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B3C000000000000000000000000000000000000003060C0000000000000015000001E00140800000C0C81980030CE82D04600890225D25B00820800252200288801066CCA0C263AC4B59B8679A8E6D411C8F9C7FEC8308E00400140000200000080028000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-carboxyphenoxy)-2-[[(3-nitrophenyl)-oxomethyl]amino]benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-carboxyphenoxy)-2-[(3-nitrophenyl)carbonylamino]benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-(3-carboxyphenoxy)-2-[(3-nitrobenzoyl)amino]benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H14N2O8/c24-19(12-3-1-5-14(9-12)23(29)30)22-18-8-7-16(11-17(18)21(27)28)31-15-6-2-4-13(10-15)20(25)26/h1-11H,(H,22,24)(H,25,26)(H,27,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
CGPWODFXVYESMA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.075015
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H14N2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.34446
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)C(=O)O)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NC2=C(C=C(C=C2)OC3=CC=CC(=C3)C(=O)O)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
159
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
422.075015
31
0
0
0
0
0
0
0
1
5