11187418
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4.1028
3.5202
6.39
5.879
7.2514
4.0312
4.9551
5.879
4.0312
5.3307
4.8859
3.1154
6.7948
6.2872
3.6485
6.2617
5.5014
2.212
7.6982
6.9487
2.6381
7.272
2
7.9102
6.553
4.9551
4.9551
8.1884
1.7218
5.1797
7.536
2.3741
7.5654
8.513
1.3972
6.8698
-2.3362
-2.1916
-2.1916
2.48
-0.7402
2.48
0.2496
0.6322
0.6322
-0.722
-1.7116
-0.6602
-0.6602
-1.1342
1.5561
1.5561
-2.7644
-0.2076
-0.2076
-1.9942
1.5638
1.5638
0.7804
0.7804
-2.816
-2.8627
2.8627
-0.5871
-0.5871
-3.2945
2.1248
2.1248
-1.9302
0.9254
0.9254
-3.3489
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
492
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C37A38000000000000000000000000000000000000003060C0000000162C00015000081E0000000000080C81900030C683000000800024424000820000212000088800074C880A2762C0919384300865C015D8C8079060040000000008000010000000001000002000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H9B2NO6/c1-4-10-16-11(5-1)23-20-25-13-7-2-6-12-17(13)21(16)18-14(26-19(22-10)24-12)8-3-9-15(18)27-20/h1-9H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BVIDKBMNVCTYAW-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
357.061598
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H9B2NO6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
356.88916
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
B12OC3=C4C(=CC=C3)OB5OC6=CC=CC(=C6N4C7=C(O1)C=CC=C7O5)O2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
B12OC3=C4C(=CC=C3)OB5OC6=CC=CC(=C6N4C7=C(O1)C=CC=C7O5)O2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
58.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
357.061598
27
0
0
0
0
0
0
0
1
1