22972244
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8
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21
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15
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24
46
47
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34
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10
7
11
12
27
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1
11
7
10
13
28
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1
12
1
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10
14
3
1
14
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18
31
3
1
1
5
255
1
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4.2733
4.4923
5.6695
8.6067
6.6128
10.1622
2.4067
5.0099
4.8831
3.216
2.3024
4.7511
2.4069
6.4558
2
7.233
6.8746
6.5082
8.2591
7.5176
5.1994
8.9209
8.5476
5.7218
9.1739
9.5925
3.5935
1.6824
2.3047
1.7872
7.0222
1.4336
1.7478
2.5664
6.7504
7.1123
7.2887
4.761
5.6378
5.6378
9.5329
8.9495
9.4884
10.2037
9.6966
4.9156
4.3307
3.0536
0.1391
-1.4829
-0.4267
-2.9355
2.9147
-0.7264
2.071
-3.0262
-0.1381
0.2686
1.105
1.2631
0.0604
-1.6399
0.6897
1.6233
-0.9382
0.5109
2.4428
-0.568
1.3153
2.2878
-2.4815
3.0673
-0.5946
-0.63
0.2687
1.8746
1.2442
-0.1918
-1.3878
-2.2063
-1.8921
-1.509
-0.7988
3.019
-1.0064
-1.0064
-0.1296
1.216
3.6453
-1.2058
-0.6987
0.0166
-3.6453
-2.7447
3
3
3
3
8
8
8
8
8
8
10
11
12
14
16
16
17
19
20
22
7
13
2
18
17
19
20
22
23
23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
591
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
8
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022C52D8008208002522002088010E6CC91E6632C4F59B9D312867C019D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H21N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14(11)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,7,10,12,15H,6,8H2,1-3H3,(H2,18,22)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CCYFHLBJFMWGOG-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
0.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
363.143035
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H21N3O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
363.36514
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
103
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
363.143035
26
4
0
4
0
0
0
0
1
6