59015023
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255
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5.135
6.001
3.403
4.269
4.269
4.269
4.269
3.403
2.5369
5.135
3.403
5.135
3.403
3.403
5.135
3.403
4.481
4.8796
4.269
3.403
2.783
4.023
2
2.2269
2.8469
5.672
2.866
5.672
2.866
3.713
2.866
3.093
5.672
3.655
2.155
-2.345
-1.845
-0.845
1.155
2.155
-3.345
-1.845
-0.345
-0.345
0.655
0.655
2.655
2.655
-1.725
-2.4276
-1.7373
2.775
-3.965
-3.345
-3.345
-1.535
-2.3819
-1.3081
-0.655
-0.655
0.965
0.965
3.1919
2.965
2.1181
3.965
8
8
8
8
3
8
8
5
5
6
6
7
10
11
10
11
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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
2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-[3,3,3-trideuterio-2-(trideuteriomethyl)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)/i1D3,2D3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-WFGJKAKNSA-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(CC1=CC=C(C=C1)C(C)C(=O)O)C([2H])([2H])[2H]
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