638024
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8
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7
6
6
6
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6
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6
6
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6
6
6
6
6
6
1
1
1
1
1
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13
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21
8
9
10
6
7
22
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8
26
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9
24
25
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31
11
12
32
17
33
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34
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40
2
1
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1
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1
11
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32
12
33
17
2
1
17
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35
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37
14
2
1
1
5
255
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4.5981
11.6065
11.6065
3.732
2
2
2.866
2.866
3.732
4.5981
5.4641
6.3301
10.6603
8.9282
10.6603
9.7942
7.1962
8.0622
8.9282
9.7942
12.1901
1.3894
1.788
2.4675
3.2646
1.788
1.3894
3.2646
2.4675
3.9441
4.3426
5.4641
6.3301
9.7942
7.1962
8.3913
8.0622
9.7942
12.651
12.651
1.5
0.3047
-1.3047
0
-1
0
-1.5
0.5
-1
0.5
0
0.5
0
0
-1
0.5
0
0.5
-1
-1.5
-0.5
-0.8923
-1.5826
-1.975
-1.975
0.5826
-0.1077
0.9749
0.9749
-1.5826
-0.8923
-0.62
1.12
1.12
-0.62
-1.31
1.12
-2.12
-0.9147
-0.0853
8
8
8
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8
13
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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
412
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A30000000000000000000000000000001200000003C4000000000000048010000001E00000000000C04C19807300E830004008802215210008208002020000888000E88C81D262284B11AA4302224C6118EA98790C0100E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4-dien-1-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta-2,4-dienone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2,4-dien-1-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-dien-1-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
MXXWOMGUGJBKIW-YPCIICBESA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
285.136493
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C17H19NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
285.33766
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
38.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
285.136493
21
0
0
0
2
2
0
0
1
1