70680608
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4.5981
7.7852
6.1388
7.1962
7.1962
8.1424
8.1424
8.453
8.726
6.3301
6.3301
7.7852
5.4641
5.4641
9.4315
8.453
8.0958
6.8067
9.7422
9.0744
9.4315
3.732
2.866
3.732
2
2.866
2
9.346
6.3301
6.3301
4.9272
9.8456
7.6818
7.038
6.2803
10.3489
9.267
9.5594
10.0382
9.3037
6.3314
2.866
4.269
1.4631
2.866
1.4631
-0.4216
3.0779
-2.4593
1.0784
0.0784
-0.2264
1.3831
-1.1769
0.5784
-0.4216
1.5784
-1.9212
0.0784
1.0784
-1.3831
2.3336
-2.8717
-1.715
-2.3336
-3.0779
2.5398
0.0784
-0.4216
1.0784
0.0784
1.5784
1.0784
0.5784
-1.0416
2.1984
1.3884
-0.9216
-3.3332
-1.1397
-1.3873
-2.4615
-3.6672
1.9332
2.6677
3.1465
-3.0486
-1.0416
1.3884
-0.2316
2.1984
1.3884
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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
504
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A30000000000000000000000000000001600000003C608000000000005801F400001E00000800000C0CE19E063EC6B30C1E00A803B477440082882037222008D821BE6CD80C36F2C4B5BB867928E6C019C8F98798D9F39E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-3-indolizinyl]ethanone
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl]ethanone
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-[2-(hydroxymethyl)phenyl]-7-phenoxy-indolizin-3-yl]ethanone
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[1-(2-methylolphenyl)-7-phenoxy-indolizin-3-yl]ethanone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AHWAKNWAECVAHU-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
357.136493
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C23H19NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
357.40186
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=C4CO
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=C4CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
50.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
357.136493
27
0
0
0
0
0
0
0
1
2