443638
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1
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7
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8
28
12
32
17
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20
34
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8
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9
24
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29
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1
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11
23
1
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8
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255
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6.3301
6.3301
8.0785
9.8602
2
5.4641
5.4641
6.3301
7.1962
7.1962
4.5981
8.0901
8.0901
4.5981
3.732
8.9962
8.9962
3.732
2.866
2.866
4.8535
5.252
5.4641
6.8671
8.0829
5.135
3.732
5.7932
9.5319
3.732
2.3291
8.6118
10.3984
2
0.6154
-2.3846
-2.4192
0.6395
2.1154
-0.8846
0.1154
-1.3846
-0.8846
0.1154
0.6154
-1.4193
0.6501
1.6154
0.1154
-0.9054
0.1362
2.1154
0.6154
1.6154
-0.7769
-1.4672
0.7354
-1.6946
1.27
1.9254
-0.5046
-2.6946
-1.2175
2.7354
0.3054
-2.7354
0.3316
2.7354
5
3
8
8
8
8
8
8
8
8
8
8
8
8
7
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
328
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
4
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
00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008002204200000208002020000888000608880C372286311A827820A5C01508B80780E0EC0E20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-(4-hydroxyphenyl)chromane-4,5,7-triol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4,5,7-triol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2S)-2-(4-hydroxyphenyl)chroman-4,5,7-triol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H14O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,12-13,16-19H,7H2/t12?,13-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RPKUCYSGAXIESU-ABLWVSNPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
274.084124
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H14O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
274.26866
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1C(C2=C(C=C(C=C2OC1C3=CC=C(C=C3)O)O)O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
90.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
274.084124
20
2
1
1
0
0
0
0
1
18