190373
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5.2678
5.4868
8.3937
3.5823
9.6012
6.7116
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
5.7456
9.9154
9.5421
5.0385
8.446
10.1684
10.587
4.728
2.4469
3.2992
2.7818
8.2268
6.8873
7.3214
8.2832
1.9352
1.3834
2.0648
10.5274
4.6001
4.6001
5.4769
9.944
10.483
11.1982
10.6911
9.3695
9.857
2.9629
0.0484
-1.4829
-2.5396
-0.5174
-1.1763
-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
-0.9175
1.2247
2.1971
-1.6246
-2.4815
2.9767
-0.6852
-0.9031
0.1781
1.784
1.1536
-0.376
-0.9533
-1.6218
2.9284
-1.2185
-1.8999
-2.4517
1.1253
-1.1862
-2.063
-2.063
3.5547
-1.2965
-0.7893
-0.074
-3.5547
-2.5978
3
3
3
3
8
8
8
8
8
8
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21
22
25
31
32
2
35
18
21
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25
26
26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
762
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
1
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
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022DD2D8008208002522002088010E6CC91E6632C4F59B9F312867C619DCE987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H21N3O8/c1-9(24)22-14-6-21-13-4-11(7-23)5-15(27-3)16(13)12(8-28-18(20)26)19(30-21,17(14)22)29-10(2)25/h4-5,7,12,14,17H,6,8H2,1-3H3,(H2,20,26)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
BUZDGGFWWPZBIN-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
419.132865
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H21N3O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
419.38534
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(=O)C
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(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
138
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
419.132865
30
4
0
4
0
0
0
0
1
6