314969
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8
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255
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9.4315
10.226
4.5981
7.7852
10.226
7.1962
7.1962
8.1424
8.726
8.1424
6.3301
5.4641
6.3301
5.4641
4.5981
8.453
9.726
3.732
3.732
2.866
2.866
2
2
9.7422
11.226
8.335
6.3301
6.3301
4.9272
4.269
2.866
2.866
1.4631
1.4631
9.1529
9.9348
10.3315
11.226
11.846
11.226
-1.0055
1.822
-1.044
-1.5436
0.09
1.456
0.456
0.1513
0.956
1.7607
-0.044
0.456
1.956
1.456
-0.044
-0.7993
0.956
0.456
1.456
-0.044
1.956
0.456
1.456
-1.956
1.822
2.35
-0.664
2.576
1.766
1.766
-0.664
2.576
0.146
1.766
-2.1486
-2.5453
-1.7634
1.202
1.822
2.442
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
528
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07A38000000000000000000000000000001600000003C400000000000005801F000001E00000000000C0CC19E063EC8B30C1C00A803B4F74C0082802035022008D821386CD808267AC0B59984318866C001C8E9C7FFC8F08E80000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 7-benzoylindolizine-1,2-dicarboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 7-benzoylindolizine-1,2-dicarboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
dimethyl 7-(phenylcarbonyl)indolizine-1,2-dicarboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
7-benzoylindolizine-1,2-dicarboxylic acid dimethyl ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H15NO5/c1-24-18(22)14-11-20-9-8-13(10-15(20)16(14)19(23)25-2)17(21)12-6-4-3-5-7-12/h3-11H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ANBZZGSVBGAPDT-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
337.095023
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H15NO5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
337.3261
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC(=O)C1=CN2C=CC(=CC2=C1C(=O)OC)C(=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
74.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
337.095023
25
0
0
0
0
0
0
0
1
1