59015021
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255
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4.5981
5.4641
2.866
3.732
3.732
3.732
3.732
2.866
2
4.5981
2.866
4.5981
2.866
2.866
4.5981
2.866
3.9441
4.3426
3.732
2.866
2.246
3.486
2.31
1.4631
1.69
5.135
2.3291
5.135
2.3291
3.176
2.3291
2.556
5.135
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
3.005
-3.965
-3.345
-3.345
-1.3081
-1.535
-2.3819
-0.655
-0.655
0.965
0.965
3.1919
2.965
2.1181
3.965
3
8
8
8
8
3
8
8
3
5
5
6
6
7
10
11
9
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
205
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-deuterio-2-[4-(3,3,3-trideuterio-2-methyl-propyl)phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-[4-(3,3,3-trideuterio-2-methylpropyl)phenyl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-[4-(3,3,3-trideuterio-2-methyl-propyl)phenyl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-deuterio-2-[4-(3,3,3-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)/i1D3,10D
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HEFNNWSXXWATRW-DGKKMPCOSA-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
210.155787
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
210.305467
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(C)CC1=CC=C(C=C1)C([2H])(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
210.155787
15
2
0
2
0
0
0
4
1
1