15051759
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255
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5.6746
5.8936
3.989
8.8004
10.0079
8.0141
11.5634
11.632
3.808
6.4112
9.7438
4.6172
3.7037
6.1524
3.8082
7.8571
8.6342
3.4013
8.2758
7.9094
2.4067
9.6604
8.9188
10.3221
9.9488
2
8.8528
10.5752
10.9938
11.3413
12.3271
4.9947
3.0837
3.7059
3.1885
8.4235
7.294
7.7281
6.332
2.45
1.8052
8.69
10.9341
1.4336
1.7478
2.5664
10.3507
9.7762
10.2637
10.7314
11.345
12.2231
12.9383
12.4312
2.9629
0.0484
-2.5396
-1.4829
-0.5174
-3.0262
2.8241
0.0846
-0.817
1.9803
-2.9355
-0.2288
0.178
1.0144
1.1725
-0.0303
0.5991
-1.7306
1.5326
-1.0289
-1.8351
0.4203
2.3521
1.2247
2.1971
-2.7486
-2.4815
2.9767
-0.6852
-1.6229
-1.7908
-0.7206
0.178
1.784
1.1536
-0.2824
-0.9533
-1.6218
-0.39
-1.2166
-1.6851
2.9284
1.1253
-2.4965
-3.315
-3.0008
3.5547
-3.5547
-2.5978
-1.7342
-2.2429
-2.4019
-1.8948
-1.1796
3
3
3
3
8
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8
8
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9
15
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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
778
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H23N3O8/c1-3-15(25)23-13-7-22-12-5-10(8-24)6-14(30-16(26)4-2)17(12)11(9-29-19(21)27)20(28,31-22)18(13)23/h5-6,8,11,13,18,28H,3-4,7,9H2,1-2H3,(H2,21,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
TVNKDIGIUVAWEX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.148515
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H23N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.41192
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)CC)C=O)N(C2)O3)COC(=O)N)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)CC)C=O)N(C2)O3)COC(=O)N)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
149
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
433.148515
31
4
0
4
0
0
0
0
1
6