64962518
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255
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2.866
6.3301
2.866
4.5981
4.5981
5.4641
3.732
6.3301
6.3301
5.4641
3.732
2.866
4.5981
7.1962
5.4641
2
3.732
5.4641
3.732
5.4641
4.5981
5.4641
3.732
6.5422
6.9407
6.8671
4.5981
2.4675
3.2646
7.5062
7.7331
6.8862
5.7741
4.9272
5.1541
2.31
1.4631
1.69
6.001
3.1951
6.001
4.5981
-1.25
-0.25
1.75
-0.25
1.75
1.25
0.25
1.75
2.75
0.25
1.25
-0.25
-1.25
3.25
3.25
0.25
-1.75
-1.75
-2.75
-2.75
-3.25
1.87
-0.37
1.1674
1.8577
2.44
2.37
-0.7249
-0.7249
2.7131
3.56
3.7869
3.7869
3.56
2.7131
0.7869
0.56
-0.2869
-1.44
-3.06
-3.06
-3.87
3
3
8
8
8
8
8
8
6
7
13
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17
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20
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12
17
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21
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
400
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
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
00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000C00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-isobutyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-ethyl-3-isobutyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H21ClN2O2/c1-4-13-15(20)18-12(9-10(2)3)16(21)19(13)14-8-6-5-7-11(14)17/h5-8,10,12-13H,4,9H2,1-3H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MQYCHMWWVLAOJP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.129156
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H21ClN2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.80314
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)CC(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)CC(C)C
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
49.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
308.129156
21
2
0
2
0
0
0
0
1
6