53383615
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1
1
18
17
44
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45
20
2
1
1
5
255
1
2
3
4
5
6
7
8
9
10
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11.0369
9.6708
12.3735
11.3459
6.3395
5.3884
7.0826
4.6453
8.0337
3.6942
8.7768
2.9511
9.7279
2
10.5369
10.0369
10.5369
11.4029
11.4029
12.2689
13.1825
13.8516
13.3516
6.0484
6.828
5.6795
4.8998
7.3737
6.594
4.3542
5.1338
7.7426
8.5222
3.9853
3.2056
9.0679
8.2882
2.66
3.4396
2.1916
1.4103
1.8084
9.6724
11.9398
10.866
13.3114
14.4682
13.6038
-2.6259
0.4129
2.9074
-1.6749
-2.3951
-2.0861
-1.726
-2.7552
-2.035
-2.4462
-1.3659
-3.1153
-1.6749
-2.8063
-1.0871
-2.6259
-0.0871
0.4129
1.4129
1.9129
1.5062
2.2493
3.1153
-2.9425
-2.7768
-1.5387
-1.7044
-1.1786
-1.3443
-3.3026
-3.1369
-2.5824
-2.4167
-1.8988
-2.0645
-0.8184
-0.9842
-3.6628
-3.497
-2.2167
-2.6147
-3.396
-3.1275
0.1029
1.7229
0.8997
2.1845
3.6817
8
8
8
8
8
8
8
8
8
8
1
1
3
3
4
13
13
20
21
22
4
16
20
23
15
15
16
21
22
23
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
370
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07A300000000000000000000000000000016240000000000000000000000001E000001E00040000000C0CA19E02328490100440A903AC72C200820800262000289821A64CDA0C26BA84B51A8219A0A6C01908E9C79BC8E08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(2-furanyl)-1-(4-nonyl-3-isoxazolyl)-2-propen-1-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(furan-2-yl)-1-(4-nonyl-1,2-oxazol-3-yl)prop-2-en-1-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(E)-3-(2-furyl)-1-(4-nonylisoxazol-3-yl)prop-2-en-1-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C19H25NO3/c1-2-3-4-5-6-7-8-10-16-15-23-20-19(16)18(21)13-12-17-11-9-14-22-17/h9,11-15H,2-8,10H2,1H3/b13-12+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
PRSFFAWGKVRCJI-OUKQBFOZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
6.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
315.183444
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C19H25NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
315.4067
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCCCCCC1=CON=C1C(=O)C=CC2=CC=CO2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCCCCCCCC1=CON=C1C(=O)/C=C/C2=CC=CO2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
56.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
315.183444
23
0
0
0
1
1
0
0
1
1