68245
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1
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-1
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255
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6.3301
6.3301
4.5981
8.0785
9.8602
3.732
2
2
7.1962
5.4641
7.1962
4.5981
5.4641
6.3301
8.0901
8.0901
3.732
4.5981
8.9962
8.9962
3.732
2.866
2.866
6.3301
8.0829
3.732
5.135
9.5319
4.5981
8.6118
10.3984
4.269
2
2
-1.2704
-0.2704
1.7296
2.7642
-0.2945
-2.7704
0.2296
-1.7704
1.2296
0.2296
0.2296
-0.2704
1.2296
1.7296
1.7643
-0.3051
0.2296
-1.2704
0.2088
1.2504
-1.7704
-0.2704
-1.2704
2.3496
-0.925
0.8496
-1.5804
1.5625
2.3496
3.0804
0.0134
-3.0804
0.8496
-2.3904
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
9
9
9
10
11
12
12
13
15
16
17
18
19
21
22
10
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23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
380
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C070380004000000000000000000000000000000000034608000000000000091F400001A00000800000C048098003006C00006408802A05200020208002420000088014688C80D273686351A827963A5E0150BB987CAECFCCE20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,4,5-trihydroxyphenyl)chromenylium-3,5,7-triol;chloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3,5,7-triol;chloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3,5,7-triol;chloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FFNDMZIBVDSQFI-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
338.01933
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H11ClO7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
338.69664
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O.[Cl-]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
122
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
338.01933
23
0
0
0
0
0
0
0
2
618