59015032
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7
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255
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4.269
5.135
3.403
3.403
3.403
3.403
3.403
3.0609
4.403
4.269
2.5369
4.269
2.5369
2.5369
4.269
2.783
4.023
2.783
3.403
2.8489
2.4783
3.6436
5.023
4.615
4.403
4.8059
2
4.8059
2
2
2.8469
2.2269
4.8059
-3.8562
-2.3562
2.6438
1.6438
0.6438
-1.3562
-2.3562
3.5835
2.6438
0.1438
0.1438
-0.8562
-0.8562
-2.8562
-2.8562
2.6438
1.6438
1.6438
-3.2062
4.1662
3.3715
3.7956
2.6438
2.0612
3.2638
0.4538
0.4538
-1.1662
-1.1662
-3.1662
-3.3931
-2.3192
-4.1662
8
8
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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-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-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-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-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-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-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-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-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-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-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)/i1D3,2D3,3D3,4D,5D,6D,7D,8D2,9D,10D
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-IDCMSGSHSA-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
223.237384
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
223.38557
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]C1=C(C(=C(C(=C1C([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[2H])[2H])C([2H])(C(=O)O)C([2H])([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
223.237384
15
1
0
1
0
0
0
17
1
1