70680609
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255
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6.8067
4.5981
5.8282
7.0129
7.7852
7.1962
8.1424
7.1962
8.453
8.1424
8.726
7.7852
6.3301
6.3301
9.4315
5.4641
5.4641
8.453
8.0958
9.7422
9.0744
6.6005
9.4315
3.732
2.866
3.732
2
2.866
2
9.346
6.3301
6.3301
9.8456
4.9272
7.6818
10.3489
9.267
5.9938
6.4726
7.2071
9.5594
10.0382
9.3037
2.866
4.269
1.4631
2.866
1.4631
-1.715
-0.4216
-1.5088
-0.7365
3.0779
1.0784
-0.2264
0.0784
-1.1769
1.3831
0.5784
-1.9212
-0.4216
1.5784
-1.3831
0.0784
1.0784
2.3336
-2.8717
-2.3336
-3.0779
-2.6935
2.5398
0.0784
-0.4216
1.0784
0.0784
1.5784
1.0784
0.5784
-1.0416
2.1984
-0.9216
1.3884
-3.3332
-2.4615
-3.6672
-2.5656
-3.3002
-2.8213
1.9332
2.6677
3.1465
-1.0416
1.3884
-0.2316
2.1984
1.3884
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
682
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A38004000000000000000000000000001600000003C608000000000005801F400001E04000000000C0CC1DE04BEC7B30C1C0AA803B4774470C28820372A3008D839BE6CD80C26F2E4B5BB863928E6C019C8E98798C9F09E80000000000400000000000000080000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-3-indolizinyl]ethanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-methylsulfonylphenyl)-7-phenoxyindolizin-3-yl]ethanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-methylsulfonylphenyl)-7-phenoxy-indolizin-3-yl]ethanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-mesylphenyl)-7-phenoxy-indolizin-3-yl]ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DNOOBVIUDXIJGO-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
405.103479
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H19NO4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
405.46626
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(=O)C1=CC(=C2N1C=CC(=C2)OC3=CC=CC=C3)C4=CC=CC=C4S(=O)(=O)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
73.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
405.103479
29
0
0
0
0
0
0
0
1
2