70595395
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9
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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2
3
4
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12
32
12
5
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12
7
10
19
7
9
18
11
20
13
14
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22
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29
15
30
16
31
17
33
17
34
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
5
4
7
10
19
3
1
6
4
7
9
18
3
1
1
5
255
1
2
3
4
5
6
7
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10
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13
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4.12
2.62
2.62
4.12
5.12
4.12
5.12
4.12
3.4129
5.8271
5.8271
3.12
4.986
3.254
4.986
3.254
4.12
4.3573
4.8827
4.8827
3.8513
2.9745
2.9745
5.3887
6.2655
6.2655
6.2655
6.2655
5.3887
5.523
2.717
2
5.523
2.717
-2.8535
2.0125
0.2804
1.1464
1.1464
2.1465
2.1465
0.1464
2.8535
0.4393
2.8535
1.1464
-0.3536
-0.3536
-1.3536
-1.3536
-1.8536
2.7192
0.5736
2.7192
3.292
3.292
2.4152
0.0009
0.0009
0.8777
2.4152
3.292
3.292
-0.0436
-0.0436
2.0125
-1.6636
-1.6636
3
3
8
8
8
8
8
8
5
6
8
8
13
14
15
16
10
9
13
14
15
16
17
17
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
297
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E0703100000000000000000000000000600000000000300000000000000000010000001B00000800000F00809808320880000200880220D2080002000020000008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-2,3,4-trimethyl-1-cyclobutanecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-2,3,4-trimethylcyclobutane-1-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutane-1-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-(4-fluorophenyl)-2,3,4-trimethyl-cyclobutanecarboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H17FO2/c1-8-9(2)14(10(8)3,13(16)17)11-4-6-12(15)7-5-11/h4-10H,1-3H3,(H,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BPWRHOAYAAOLFH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.121258
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H17FO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.281983
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1C(C(C1C)(C2=CC=C(C=C2)F)C(=O)O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
37.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
236.121258
17
2
0
2
0
0
0
0
1
1