238455
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8
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6
1
1
1
1
1
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7
6
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13
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16
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17
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1
1
4
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7
8
18
3
1
1
5
255
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6.3301
2.866
5.4641
4.5981
3.732
3.732
5.4641
4.5981
5.4641
6.3301
3.732
2.866
2
6.3301
3.732
5.4641
4.5981
4.5981
3.1215
3.52
4.3426
3.9441
5.252
4.8535
6.5422
6.9407
3.1951
3.486
2.866
2.246
1.69
1.4631
2.31
6.9501
6.3301
5.7101
3.1951
6.001
4.5981
0
2
-1.5
0
0.5
1.5
0.5
-1
1.5
2
-1.5
3
1.5
3
-2.5
-2.5
-3
0.62
0.6077
-0.0826
1.3923
2.0826
2.0826
1.3923
1.4174
2.1077
-1.19
3
3.62
3
2.0369
1.19
0.9631
3
3.62
3
-2.81
-2.81
-3.62
8
8
3
8
8
8
8
3
3
4
8
11
15
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11
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17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
228
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07320000000000000000000000000000000000000002C0000000000000000018000001E00000000000D0CC196043E8093081000A801B477440082802031022008D8213864980820FAC09591842008608000C8C8071C88C08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(dimethylamino)-3-(2-pyridyl)heptan-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(dimethylamino)-3-(2-pyridinyl)-4-heptanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(dimethylamino)-3-pyridin-2-ylheptan-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(dimethylamino)-3-pyridin-2-yl-heptan-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(dimethylamino)-3-(2-pyridyl)heptan-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C14H22N2O/c1-4-7-14(17)12(9-11-16(2)3)13-8-5-6-10-15-13/h5-6,8,10,12H,4,7,9,11H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SOSGINVUTGVQHI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.173213
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C14H22N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.33728
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)C(CCN(C)C)C1=CC=CC=N1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCCC(=O)C(CCN(C)C)C1=CC=CC=N1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
33.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
234.173213
17
1
0
1
0
0
0
0
1
5