54688357
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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
1
2
3
3
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21
10
11
18
31
20
32
22
7
10
11
15
23
9
10
13
11
12
17
24
16
25
15
18
19
26
17
28
27
20
21
29
22
22
30
2
2
1
1
1
1
2
1
1
1
1
1
1
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2
1
2
1
1
1
1
2
1
1
1
2
1
1
2
2
1
1
1
1
14
18
19
15
26
7
2
1
1
5
255
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4.9889
4.9889
7.7619
9.7619
10.7619
5.2619
6.2619
3.732
3.732
4.6783
4.6783
2.866
2.866
7.7619
6.7619
2
2
8.2619
8.2619
9.2619
9.2619
9.7619
6.5719
2.866
2.866
6.4519
1.4631
1.4631
7.9519
9.5719
8.0719
10.3819
2.4451
-1.0654
-1.9082
-1.9082
-0.1761
0.6899
0.6899
1.1899
0.1899
1.4946
-0.1149
-0.3101
1.6899
-0.1761
-0.1761
1.1899
0.1899
-1.0422
0.6899
-1.0422
0.6899
-0.1761
1.2268
-0.9301
2.3099
-0.7131
-0.1201
1.4999
1.2268
1.2268
-2.4451
-1.9082
8
8
8
8
8
8
8
8
9
12
13
16
9
13
12
17
16
17
0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
622
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C0733800000000000000000000000000000160000000304000000000000058010000001E00180800000C04C198043000826202008802A15650028200002420001AA8814004C808243280951184610860C4208899871D88808E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(E)-(2,3-dihydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]amino]isoindole-1,3-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindole-1,3-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(E)-[2,3-bis(oxidanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]methyl]amino]isoindole-1,3-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[(E)-(2,3-dihydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]amino]isoindoline-1,3-quinone
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C15H10N2O5/c18-11-6-5-8(12(19)13(11)20)7-16-17-14(21)9-3-1-2-4-10(9)15(17)22/h1-7,16,19-20H/b8-7+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
ZUHKUXCOBGQKTA-BQYQJAHWSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
0.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.058971
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C15H10N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.2503
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C2C(=C1)C(=O)N(C2=O)NC=C3C=CC(=O)C(=C3O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C2C(=C1)C(=O)N(C2=O)N/C=C/3\C=CC(=O)C(=C3O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
107
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
298.058971
22
0
0
0
1
1
0
0
1
26