59014980
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
8
8
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
16
2
17
2
18
2
30
2
31
2
32
2
1
1
2
3
3
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
13
14
14
14
15
33
15
4
8
9
16
5
17
18
10
11
7
12
13
14
15
19
20
21
22
23
24
25
12
26
13
27
28
29
30
31
32
1
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
7
6
14
15
19
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
4.269
5.135
3.403
3.403
3.403
3.403
3.403
3.403
4.403
4.269
2.5369
4.269
2.5369
2.5369
4.269
2.783
4.023
2.783
3.403
4.023
3.403
2.783
4.403
5.023
4.403
4.8059
2
4.8059
2
2
2.8469
2.2269
4.8059
-3.595
-2.095
2.905
1.905
0.905
-1.095
-2.095
3.905
2.905
0.405
0.405
-0.595
-0.595
-2.595
-2.595
2.905
1.905
1.905
-2.715
3.905
4.525
3.905
2.285
2.905
3.525
0.715
0.715
-0.905
-0.905
-2.905
-3.1319
-2.0581
-3.905
8
8
8
8
3
8
8
5
5
6
6
7
10
11
10
11
12
13
14
12
13
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
203
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3,3,3-trideuterio-2-[4-(1,1,2-trideuterio-2-methyl-propyl)phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3,3,3-trideuterio-2-[4-(1,1,2-trideuterio-2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3,3,3-trideuterio-2-[4-(1,1,2-trideuterio-2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3,3,3-trideuterio-2-[4-(1,1,2-trideuterio-2-methyl-propyl)phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3,3,3-trideuterio-2-[4-(1,1,2-trideuterio-2-methyl-propyl)phenyl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/i3D3,8D2,9D
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-NEBPYLQZSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
212.16834
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H18O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
212.317791
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
[2H]C([2H])([2H])C(C1=CC=C(C=C1)C([2H])([2H])C([2H])(C)C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
212.16834
15
1
0
1
0
0
0
6
1
1