7029
1
2
3
4
5
6
7
8
9
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13
14
15
16
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18
19
20
21
22
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26
27
28
29
30
31
32
33
34
8
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
5
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
14
14
15
6
3
4
5
6
7
16
8
19
20
9
17
18
10
21
22
23
24
28
29
25
26
27
11
12
13
30
14
31
15
32
15
33
34
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
3
2
6
7
16
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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34
2
3.732
3.732
4.5981
2.866
2.866
4.5981
4.5981
2.866
2.866
2
3.732
2
3.732
2.866
4.269
2.2554
2.654
4.8101
5.2087
4.2881
5.135
4.9081
5.2181
3.486
2.866
2.246
4.5981
3.9781
1.4631
4.269
1.4631
4.269
2.866
0.5
1.5
0.5
2
2
0
0
3
3
-1
-1.5
-1.5
-2.5
-2.5
-3
0.81
2.1077
1.4174
1.4174
2.1077
-0.5369
-0.31
0.5369
3
3
3.62
3
3.62
3
-1.19
-1.19
-2.81
-2.81
-3.62
3
8
8
8
8
8
8
3
10
10
11
12
13
14
7
11
12
13
14
15
15
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
193
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0722000000000000000000000000000000000000000300000000000000000010000001E00000000000C2CC198043200830000008802A05200000200002400000888018800C80820328095318421002080008889871888808E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(diethylamino)-1-phenyl-propan-1-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(diethylamino)-1-phenyl-1-propanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(diethylamino)-1-phenylpropan-1-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(diethylamino)-1-phenyl-propan-1-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(diethylamino)-1-phenyl-propan-1-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XXEPPPIWZFICOJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
205.146664
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H19NO
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
205.29606
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC)C(C)C(=O)C1=CC=CC=C1
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN(CC)C(C)C(=O)C1=CC=CC=C1
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
20.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
205.146664
15
1
0
1
0
0
0
0
1
2