151166
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5
255
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7.7331
6.001
2.5369
3.403
6.001
5.135
6.001
5.135
6.001
4.269
6.8671
6.8671
6.8671
6.001
7.7331
6.8671
3.403
8.5991
7.7331
8.5991
4.5981
4.6675
3.8705
7.404
5.4641
7.404
5.381
6.001
6.621
9.136
7.7331
9.136
2
0
3
0
-1.5
1
-0.5
0
-1.5
-2
0
-0.5
-1.5
1.5
-3
1
2.5
-0.5
1.5
3
2.5
-1.81
0.4749
0.4749
-0.19
1.31
-1.81
-3
-3.62
-3
1.19
3.62
2.81
-0.31
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
8
9
11
13
13
15
16
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19
7
8
11
9
12
12
15
16
18
19
20
20
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
342
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371C0723100040000000000000000000000000000000000306000000000000000014000001F02100800000C0A81982832C882C00200880224D24800820000210700088801006688082072C19791C4600864D001C8C807BCC8F08E08000200000200101000040000040020000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-[(2-chloranyl-6-fluoranyl-phenyl)amino]-5-methyl-phenyl]ethanoic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-(2-chloro-6-fluoro-anilino)-5-methyl-phenyl]acetic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
KHPKQFYUPIUARC-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.061885
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C15H13ClFNO2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.720623
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
293.061885
20
0
0
0
0
0
0
0
1
1