440833
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8
8
8
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
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9
12
8
27
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30
14
33
19
34
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22
36
9
10
23
13
24
11
25
12
14
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19
26
20
28
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29
19
31
22
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32
1
1
1
1
1
1
1
1
1
1
1
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1
1
1
1
1
1
1
1
1
2
2
2
1
1
1
1
1
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2
1
2
1
2
1
1
8
2
10
9
23
2
1
9
1
8
13
24
1
1
10
3
11
8
25
2
1
1
5
255
1
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6.8671
5.135
6.8671
8.6155
10.3972
4.269
2.5369
6.001
6.001
6.8671
7.7331
7.7331
5.135
8.627
8.627
5.135
4.269
9.5331
9.5331
4.269
3.403
3.403
5.4641
5.4641
6.3301
8.6199
5.135
5.672
4.269
6.3301
10.0688
2.866
9.1488
10.9353
4.8059
2
0.2704
-1.7296
-2.7296
-2.7642
0.2945
2.7704
1.7704
-1.2296
-0.2296
-1.7296
-1.2296
-0.2296
0.2704
-1.7643
0.3051
1.2704
-0.2296
-1.2504
-0.2088
1.7704
0.2704
1.2704
-0.9196
-0.5396
-2.0396
0.925
-2.3496
1.5804
-0.8496
-3.0396
-1.5625
-0.0396
-3.0804
-0.0134
3.0804
1.4604
6
5
6
8
8
8
8
8
8
8
8
8
8
8
8
8
9
10
11
11
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21
2
13
3
12
14
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16
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19
22
22
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
392
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
6
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
00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008002204200000208002020000888000688880D372286311A827821A5C0150BB807C0E0FC0E20000108000840004000021000108000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chromane-3,4,5,7-tetrol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,4,5,7-tetrol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3S,4S)-2-(3,4-dihydroxyphenyl)chroman-3,4,5,7-tetrol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H/t13-,14-,15+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SBZWTSHAFILOTE-SOUVJXGZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.073953
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H14O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.26746
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
131
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
306.073953
22
3
3
0
0
0
0
0
1
90