14381365
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3.732
10.3151
6.094
2.8696
4.3907
9.8495
6.9602
6.2531
7.6673
6.9602
7.4138
5.3685
7.4368
4.8331
8.5519
6.5066
8.3955
5.5249
9.0872
6.4836
8.9259
4.9945
4.5993
5.2555
8.6648
9.3211
5.3655
9.2572
2.8672
2
7.3216
4.7543
7.3096
4.2223
9.1661
6.5988
8.8339
5.0865
9.6981
6.6108
9.3643
4.5561
4.6355
9.242
3.8979
2.3087
1.4623
1.6913
0.0217
0.4099
-2.1646
-1.4804
-1.4297
2.1646
-0.6854
0.0217
0.0217
0.7288
-1.57
0.4753
-2.1054
0.4983
-0.4319
1.6134
-1.4136
1.457
-0.4549
2.1488
-1.944
1.9874
-0.4762
-0.5098
0.5533
0.5196
-1.4797
1.359
-0.4804
0.0176
-2.1831
0.5594
-2.7122
0.6043
-0.516
2.2265
-1.852
1.8954
-0.5609
2.7556
-2.3824
2.4258
-0.5094
0.3267
-1.806
0.5552
0.3263
-0.5201
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1240
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B3800000000000000000000000000600183060C1800000000058B183000000000001E00100000000F0C818000020802C004001804819018000000000000000000010000010080120080000E000004140080000998CDF0DF80000000000000008000040000200001A0000D000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H18N2O4/c1-3(27)30-24-17-7-8-15-16(28)14(7)20-10-4(2-25)11-6-5(10)12-9(19(29)26-24)13(6)23(18(8)24,21(11,15)20)22(12,17)20/h4-15,17-18H,1H3,(H,26,29)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PBFLCNYMGYAURF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
-0.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
398.126657
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H18N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
398.41072
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)OC12C3C4C5C1C67C38C9C1C(C6C9C(=O)N2)C2C73C5C(=O)C4C38C1C2C#N
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
96.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
398.126657
30
16
0
16
0
0
0
0
1
2