15051753
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27
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39
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27
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31
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27
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12
9
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29
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1
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15
30
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14
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16
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34
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1
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5
255
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4.1188
4.3377
7.2446
8.4521
5.5625
10.0076
8.6574
6.4583
2.2522
4.8554
8.1879
3.0614
2.1479
4.5966
2.2524
6.3012
7.0784
6.72
6.3536
8.1046
7.363
4.5966
8.393
8.7663
3.8894
9.0194
7.2969
10.6339
3.4389
1.5279
2
2.1501
1.6327
6.8676
5.7382
6.1723
7.1341
9.3783
9.0633
3.451
3.451
4.3279
8.2204
8.7079
11.1173
11.0223
10.1506
2.7858
-0.1287
-1.66
-0.6945
-1.3534
2.647
3.7318
-3.2033
-0.9941
1.8032
-3.1126
-0.4059
0.0008
0.8373
0.9954
-0.2074
0.4219
1.3555
-1.206
0.2431
2.175
-1.0946
2.02
1.0476
-1.8017
2.7996
-2.6586
3.4265
-0.8977
0.0009
-1.5605
1.6069
0.9765
-0.4596
-1.1304
-1.7989
2.7512
0.9482
-0.7986
-1.3633
-2.2401
-2.2401
-3.7318
-2.775
3.0382
3.9098
3.8148
3
3
3
3
8
8
8
8
8
8
12
13
14
16
17
17
18
20
21
23
9
15
2
19
18
20
21
24
23
24
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
689
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
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE82D00600880224D258008200002522002088810E6CC91A6632C2F59B9F710867D019DCF987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H19N3O8/c1-7(21)27-17-9(6-26-16(18)24)13-11(20(28-17)5-10-14(17)19-10)3-8(4-12(13)22)15(23)25-2/h3-4,9-10,14,19,22H,5-6H2,1-2H3,(H2,18,24)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HLLYDEPTRNWHNP-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
393.117215
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H19N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
393.34806
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
160
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
393.117215
28
4
0
4
0
0
0
0
1
12