73202
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8
8
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6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
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1
1
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6
11
7
26
8
12
31
17
32
7
10
21
8
22
9
11
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13
16
17
23
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24
19
25
17
27
20
28
20
29
30
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
2
1
2
1
1
1
1
1
2
1
2
1
2
1
1
1
1
6
1
7
10
21
1
1
7
2
8
6
22
2
1
1
5
255
1
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5.4641
3.732
5.4641
7.2125
8.9942
4.5981
4.5981
5.4641
6.3301
3.732
6.3301
7.2241
7.2241
3.732
2.866
8.1301
8.1301
2.866
2
2
4.5981
4.5981
7.2169
4.269
2.866
3.732
8.6659
2.866
1.4631
1.4631
7.7458
9.5323
0.9254
-1.0746
-2.0746
-2.1092
0.9495
0.4254
-0.5746
-1.0746
-0.5746
0.9254
0.4254
-1.1093
0.9601
1.9254
0.4254
-0.5954
0.4462
2.4254
0.9254
1.9254
1.0454
-1.1946
1.58
2.2354
-0.1946
-1.6946
-0.9075
3.0454
0.6154
2.2354
-2.4254
0.6416
5
6
8
8
8
8
8
8
8
8
8
8
8
8
6
7
9
9
10
10
11
12
13
14
15
16
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19
10
2
11
12
14
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13
16
17
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17
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
365
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
3
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
00000371C0703800000000000000000000000000000000000000346080000000000000914000001A00000800000C14A098023006800006008802A05200020208002420000888014608C80D373686351A827960A5E0150BB907C8ECECCE20000008000800004000001000100000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-3,5,7-trihydroxy-2-phenyl-chroman-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-3,5,7-trihydroxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-3,5,7-trihydroxy-2-phenyl-2,3-dihydrochromen-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-3,5,7-tris(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R,3R)-3,5,7-trihydroxy-2-phenyl-chroman-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H12O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,14-17,19H/t14-,15+/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SUYJZKRQHBQNCA-LSDHHAIUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.068473
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H12O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.25278
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)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(=O)C3=C(C=C(C=C3O2)O)O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
87
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
272.068473
20
2
2
0
0
0
0
0
1
39