59015020
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7
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255
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3.5954
2.7294
3.5954
4.4614
4.4614
4.4614
4.4614
2.6106
4.0954
5.3274
3.5954
5.3274
3.5954
5.3274
3.5954
3.2854
4.6735
5.072
5.1975
2
2.7183
2.5029
4.4054
4.6323
3.6968
5.8644
3.0585
5.8644
3.0585
5.8644
5.0174
5.6374
3.0585
3.5465
2.0465
-2.4535
-1.9535
-0.9535
1.0465
2.0465
-2.6271
-3.3195
-0.4535
-0.4535
0.5465
0.5465
2.5465
2.5465
-1.9166
-2.5361
-1.8459
1.6215
-2.7348
-3.2378
-2.0166
-3.8565
-3.0095
-3.7945
-0.7635
-0.7635
0.8565
0.8565
2.8565
3.0834
2.0095
3.8565
8
8
8
8
3
8
8
5
5
6
6
7
10
11
10
11
12
13
19
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
2,3,3,3-tetradeuterio-2-[4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,3,3,3-tetradeuterio-2-[4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,3,3,3-tetradeuterio-2-[4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,3,3,3-tetradeuterio-2-[4-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2,3,3,3-tetradeuterio-2-[4-[2,3,3,3-tetradeuterio-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)/i1D3,2D3,3D3,9D,10D
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-GNHVVPMISA-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
217.199724
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
217.3486
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([2H])(CC1=CC=C(C=C1)C([2H])(C(=O)O)C([2H])([2H])[2H])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
217.199724
15
1
0
1
0
0
0
11
1
1