15051731
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9
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11
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18
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26
48
49
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11
8
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13
29
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1
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30
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1
13
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11
15
3
1
15
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19
33
3
1
1
5
255
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5.2678
5.4868
8.3937
3.5823
9.6012
7.6073
11.1567
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
6.1939
9.9154
9.5421
8.446
10.1684
10.587
4.588
2.6769
3.2992
2.7818
8.0167
6.8873
7.3214
8.2832
1.9352
1.3834
2.0648
5.7555
6.6323
6.6323
10.5274
9.944
10.483
11.1982
10.6911
9.3695
9.857
2.9629
0.0484
-1.4829
-2.5396
-0.5174
-3.0262
2.8241
-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
-0.6587
1.2247
2.1971
-2.4815
2.9767
-0.6852
-0.7206
0.178
1.784
1.1536
-0.2824
-0.9533
-1.6218
2.9284
-1.2185
-1.8999
-2.4517
-1.0971
-1.0971
-0.2203
1.1253
3.5547
-1.2965
-0.7893
-0.074
-3.5547
-2.5978
3
3
3
3
8
8
8
8
8
8
11
12
13
15
16
16
17
20
21
24
8
14
2
19
17
20
21
24
25
25
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
676
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
00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022D52D8008208002522002088010E6CC91E6632C4F59B9D312867C619D8E987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H21N3O7/c1-9(23)21-13-6-20-12-4-10(7-22)5-14(25-2)15(12)11(8-27-17(19)24)18(26-3,28-20)16(13)21/h4-5,7,11,13,16H,6,8H2,1-3H3,(H2,19,24)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
UKXPIKNGTRKFDP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.13795
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H21N3O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.37524
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)N1C2C1C3(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
CC(=O)N1C2C1C3(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
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
391.13795
28
4
0
4
0
0
0
0
1
6