11487674
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5.2678
5.4868
8.3937
3.5823
9.6012
6.7116
7.6073
11.1567
11.2253
3.4013
6.0045
9.337
4.2105
3.2969
5.7456
3.4015
7.4503
8.2275
7.8691
2.9945
7.5027
9.2536
8.5121
2
5.7456
9.9154
9.5421
5.0385
8.446
10.1684
10.587
10.9346
4.987
2.5204
3.2992
2.7818
8.0167
6.8873
7.3214
8.2832
1.9352
1.3834
2.0648
10.5274
4.6001
4.6001
5.4769
9.944
9.3695
9.857
10.3532
11.15
11.5159
2.9629
0.0484
-1.4829
-2.5396
-0.5174
-1.1763
-3.0262
2.8241
0.0846
-0.817
1.9803
-2.9355
-0.2288
0.178
1.0144
1.1725
-0.0303
0.5991
1.5326
-1.7306
-1.0289
0.4203
2.3521
-1.8351
-0.9175
1.2247
2.1971
-1.6246
-2.4815
2.9767
-0.6852
-1.6229
-0.5745
0.5237
1.784
1.1536
-0.2824
-0.9533
-1.6218
2.9284
-1.2185
-1.8999
-2.4517
1.1253
-1.1862
-2.063
-2.063
3.5547
-3.5547
-2.5978
-1.8384
-2.2043
-1.4074
6
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
850
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
10
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F3B28E7C619DCE987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20+,23?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FBXPCVIKIBWXAE-DKMNBZSBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.127779
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H21N3O9
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.39544
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1[C@@H]2[C@H]1[C@]3([C@H](C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)OC(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
155
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
447.127779
32
4
4
0
0
0
0
0
1
6