28855
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
26
27
28
29
30
31
32
8
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
4
-1
7
1
1
1
2
2
3
4
5
6
7
8
8
8
9
10
11
11
12
13
14
14
15
15
16
16
17
17
19
19
19
20
20
21
21
22
6
9
12
18
13
7
7
10
18
9
10
13
11
12
15
16
14
19
17
23
20
24
21
25
18
26
27
28
29
22
30
22
31
32
1
1
1
1
2
1
2
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
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20
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22
23
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26
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30
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32
6.9
4.0032
4.123
2.5352
2
6.591
2.7431
5.282
6.091
5.591
6.091
5.0032
4.3309
5.3122
5.225
6.957
4.5032
3.6942
3.5878
5.225
6.957
6.091
5.9019
4.688
7.494
4.5032
4.0026
3.127
3.1729
4.688
7.494
6.091
-0.2053
1.5548
-1.4924
3.793
2.1458
0.7458
2.8149
-0.2053
-0.793
0.7458
-1.793
1.5548
-0.5143
2.5059
-2.293
-2.293
3.0937
2.5059
0.1549
-3.293
-3.293
-3.793
2.6975
-1.983
-1.983
3.7137
0.6156
0.5697
-0.3059
-3.603
-3.603
-4.413
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
6
8
8
11
11
12
14
15
16
17
20
21
6
9
12
18
10
9
10
15
16
14
17
20
21
18
22
22
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
432
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C073380000000000000000000000000000016240000030000000000000000001F000001E00040000000C0C819E00328490104440A903A57253048208002E2200289821A66CDA0E26BE8CB59B8B39E0E6E01908E9C7FFD9F19E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(5-nitro-2-furyl)-5-phenyl-isoxazol-4-yl]ethanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(5-nitro-2-furanyl)-5-phenyl-4-isoxazolyl]ethanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(5-nitrofuran-2-yl)-5-phenyl-1,2-oxazol-4-yl]ethanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(5-nitrofuran-2-yl)-5-phenyl-1,2-oxazol-4-yl]ethanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-[3-(5-nitro-2-furyl)-5-phenyl-isoxazol-4-yl]ethanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H10N2O5/c1-9(18)13-14(11-7-8-12(21-11)17(19)20)16-22-15(13)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KLYYANDIYRHSRO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
298.058971
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H10N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
298.2503
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)C1=C(ON=C1C2=CC=C(O2)[N+](=O)[O-])C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
102
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
298.058971
22
0
0
0
0
0
0
0
1
2