128861
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6.8671
5.135
8.6155
10.3972
4.269
2.5369
7.7331
6.001
7.7331
5.135
6.001
6.8671
8.627
8.627
5.135
9.5331
4.269
9.5331
4.269
3.403
3.403
6.8671
8.6199
5.672
4.269
10.0688
2.866
5.135
9.1488
10.9353
4.8059
2
0.2704
-1.7296
-2.7642
0.2945
2.7704
1.7704
-1.2296
-0.2296
-0.2296
0.2704
-1.2296
-1.7296
-1.7643
0.3051
1.2704
-0.2088
-0.2296
-1.2504
1.7704
0.2704
1.2704
-2.3496
0.925
1.5804
-0.8496
-1.5625
-0.0396
-2.3496
-3.0804
-0.0134
3.0804
1.4604
8
8
8
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8
8
8
8
8
8
8
8
8
1
1
7
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1
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
364
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
00000371C070380000000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000888014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,7-triol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3,4-dihydroxyphenyl)chromenylium-3,5,7-triol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[3,4-bis(oxidanyl)phenyl]chromenylium-3,5,7-triol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(3,4-dihydroxyphenyl)-1-benzopyrylium-3,5,7-triol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6H,(H4-,16,17,18,19,20)/p+1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
VEVZSMAEJFVWIL-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(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)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
524