52907922
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
9
9
9
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
6
7
7
7
8
8
8
9
9
10
10
10
11
11
14
14
14
17
18
18
19
19
20
20
21
21
22
15
15
15
13
17
12
16
10
12
25
13
16
26
11
13
15
23
24
12
17
16
18
19
27
20
28
21
29
22
30
22
31
32
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
3.627
2.3067
4.1338
4.8913
2
2.3503
3.4013
4.0823
3.2733
2.8135
3.5823
2.9945
4.0823
3.2163
3.2202
3.2163
4.5823
4.0823
2.3503
4.0823
2.3503
3.2163
2.2995
2.3828
4.0179
4.6192
4.9467
4.6192
1.8133
4.6192
1.8133
3.2163
5.1988
4.692
3.8785
-0.111
1.5446
-1.6988
2.5626
-1.6988
-0.111
3.3717
0.8401
1.6491
-0.6988
-3.1988
4.2852
-2.1988
0.8401
-3.6988
-3.6988
-4.6988
-4.6988
-5.1988
3.7184
2.9257
2.6275
-2.0088
1.3417
-3.3888
-3.3888
-5.0088
-5.0088
-5.8188
8
8
8
8
8
8
8
8
8
8
8
4
4
9
9
11
14
14
18
19
20
21
13
17
11
13
17
18
19
20
21
22
22
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
411
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
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
00000371C073318000000000000000000000000000016000000030000000000000000001C000001F00100000000C08E19E16319492C81440A8032D72F4048288292F62200988819D24C98E603E8C9D319D21686AA7229889A71888008E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-benzamido-N-(2,2,2-trifluoroethyl)oxazole-4-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-benzamido-N-(2,2,2-trifluoroethyl)-4-oxazolecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-benzamido-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-benzamido-N-[2,2,2-tris(fluoranyl)ethyl]-1,3-oxazole-4-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-benzamido-N-(2,2,2-trifluoroethyl)oxazole-4-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H10F3N3O3/c14-13(15,16)7-17-11(21)9-6-22-12(18-9)19-10(20)8-4-2-1-3-5-8/h1-6H,7H2,(H,17,21)(H,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AVZYNSGAKNBVTJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
313.067426
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H10F3N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
313.23201
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(F)(F)F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(F)(F)F
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
84.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
313.067426
22
0
0
0
0
0
0
0
1
6