441648
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8
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6
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6
6
6
6
6
6
6
6
6
1
1
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1
1
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8
9
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28
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30
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31
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32
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13
11
22
15
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23
16
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21
27
2
1
1
1
1
1
1
1
1
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1
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2
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1
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2
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5
255
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6.029
7.7991
4.269
2.5369
2.5369
10.3914
5.135
5.135
6.935
6.029
6.935
4.269
7.7991
4.269
3.403
3.403
8.6671
7.7953
9.5312
8.6594
9.5273
6.0218
4.269
8.6694
7.2571
10.0693
8.657
7.7967
3.732
2
2.5369
10.389
0.6126
-1.4462
-2.4221
-1.4221
0.5779
2.1121
-0.9221
0.0779
0.0987
-1.4567
-0.9429
-1.4221
0.6021
0.5779
-0.9221
0.0779
0.1054
1.6021
0.6088
2.1054
1.6087
-2.0767
1.1979
-0.5146
1.91
0.3008
2.7254
-2.0662
-2.7321
-1.1121
1.1979
2.7321
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
1
1
7
7
7
8
9
10
12
13
13
14
15
17
18
19
20
8
9
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15
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21
1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
356
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C070380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000888014688C80D273686351A827963A5E0150BB987CAECFCCE21000108000840004200021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxyphenyl)chromenylium-3,5,6,7-tetrol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,6,7-tetrol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-11(18)5-9-12(21-15)6-10(17)14(20)13(9)19/h1-6H,(H4-,16,17,18,19,20)/p+1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VGONRPRFJVEJKB-UHFFFAOYSA-O
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
287.055563
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H11O6+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
287.24424
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1C2=C(C=C3C(=[O+]2)C=C(C(=C3O)O)O)O)O
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
287.055563
21
0
0
0
0
0
0
0
1
445