11672934
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4.5981
5.4641
2.866
3.732
3.732
3.732
3.732
2
3.366
4.5981
2.866
4.5981
2.866
2.866
4.5981
2.556
4.0228
4.3426
3.732
1.69
1.4631
2.31
2.8291
3.676
3.903
5.135
2.3291
5.135
2.3291
3.176
2.3291
2.556
5.135
3.278
1.778
-2.722
-2.222
-1.222
0.778
1.778
-3.222
-3.588
-0.722
-0.722
0.278
0.278
2.278
2.278
-2.185
-3.0207
-2.1143
2.398
-2.685
-3.532
-3.7589
-3.898
-4.125
-3.278
-1.032
-1.032
0.588
0.588
2.815
2.588
1.7411
3.588
3
8
8
8
8
5
8
8
4
5
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6
7
10
11
17
10
11
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13
14
12
13
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
203
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E0703000000000000000000000000000000000000000300000000000000000010000001A00000800000D00809800320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[4-(2-methyl-1,2-ditritiopropyl)phenyl]propanoic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[4-(2-methyl-1,2-ditritiopropyl)phenyl]propanoic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(2R)-2-[4-(2-methyl-1,2-ditritio-propyl)phenyl]propionic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
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)/t10-/m1/s1/i8T,9T/t8?,10-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HEFNNWSXXWATRW-BZEWBKBVSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
210.147128
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C13H18O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
210.297039
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
[3H]C(C1=CC=C(C=C1)[C@@H](C)C(=O)O)C([3H])(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
210.147128
15
2
1
1
0
0
0
2
1
1