5918804
1
2
3
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5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
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24
25
26
27
28
29
30
8
8
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
4
-1
8
1
1
2
2
3
4
5
6
6
6
7
8
9
9
10
10
11
11
12
12
13
13
14
14
14
15
16
17
18
18
19
20
19
21
30
21
8
8
7
9
27
10
13
11
12
15
18
16
22
17
23
16
17
15
19
21
24
25
26
20
28
20
29
2
1
1
2
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
2
1
1
1
7
-1
6
10
15
18
1
1
1
5
255
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
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30
2
4.5981
2.866
8.9282
9.7942
5.4641
5.4641
8.9282
6.3301
4.5981
6.3301
7.1962
8.0622
3.732
4.5981
7.1962
8.0622
3.732
2.866
2.866
3.732
5.7932
7.1962
5.135
7.1962
8.5991
4.9272
3.732
2.3291
4.5981
1.94
3.44
3.44
-4.06
-2.56
-1.06
-0.06
-3.06
-1.56
0.44
-2.56
-1.06
-2.56
1.94
1.44
-3.06
-1.56
-0.06
1.44
0.44
2.94
-2.87
-0.44
1.75
-3.68
-1.25
-1.37
-0.68
0.13
4.06
8
8
8
8
8
8
9
9
11
12
13
13
11
12
16
17
16
17
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
551
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733800000000000000000000000000000000000000304000000000000000010000001E001C0800000C0C81900030C880724200A903A4F24B009204002002003888011064DA08243688919180700064B80008D9871000000000008000000000000001000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3E)-3-[(4-nitrophenyl)hydrazono]-6-oxo-cyclohexa-1,4-diene-1-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxo-1-cyclohexa-1,4-dienecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3E)-3-[(4-nitrophenyl)hydrazinylidene]-6-oxidanylidene-cyclohexa-1,4-diene-1-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(3E)-6-keto-3-[(4-nitrophenyl)hydrazono]cyclohexa-1,4-diene-1-carboxylic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C13H9N3O5/c17-12-6-3-9(7-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,14H,(H,18,19)/b15-9+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
RTQYUQUDISIJCV-OQLLNIDSSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
287.05422
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C13H9N3O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
287.22766
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1NN=C2C=CC(=O)C(=C2)C(=O)O)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC(=CC=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
125
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
287.05422
21
0
0
0
1
1
0
0
1
5