64962660
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6.3301
6.3301
2.866
4.5981
4.5981
3.732
5.4641
2.866
6.3301
5.4641
3.732
4.5981
2
2.866
6.3301
7.1962
5.4641
3.732
5.4641
3.732
4.5981
3.732
5.4641
2.866
6.8671
4.5981
2.31
1.4631
1.69
2.246
2.866
3.486
6.9501
6.8862
7.7331
7.5062
6.3301
5.7101
3.1951
6.001
3.1951
4.5981
-1
0
2
0
2
0.5
1.5
0
2
0.5
1.5
-1
0.5
-1
3
1.5
-1.5
-1.5
-2.5
-2.5
-3
-0.12
2.12
0.62
2.31
2.62
1.0369
0.81
-0.0369
-1
-1.62
-1
3
0.9631
1.19
2.0369
3.62
3
-1.19
-2.81
-2.81
-3.62
3
3
8
8
8
8
8
8
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7
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17
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20
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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
411
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,6-diisopropyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,6-diisopropyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H21ClN2O2/c1-9(2)13-16(21)19(12-8-6-5-7-11(12)17)14(10(3)4)15(20)18-13/h5-10,13-14H,1-4H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KNZVCHKTYYITCP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.8
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
CC(C)C1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)C1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl
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