64962687
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255
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6.3301
6.3301
2.866
4.5981
4.5981
5.4641
3.732
2.866
5.4641
3.732
5.9641
6.4641
4.5981
2
2.866
6.9641
5.4641
3.732
5.4641
3.732
4.5981
3.732
2.866
4.5981
6.0718
5.3815
6.4641
7.0841
6.4641
2.31
1.4631
1.69
2.246
2.866
3.486
6.9641
7.5841
6.9641
3.1951
6.001
3.1951
4.5981
-0.81
0.19
2.19
0.19
2.19
1.69
0.69
0.19
0.69
1.69
2.556
1.69
-0.81
0.69
-0.81
2.556
-1.31
-1.31
-2.31
-2.31
-2.81
0.07
0.81
2.81
3.1666
2.7681
1.07
1.69
2.31
1.2269
1
0.1531
-0.81
-1.43
-0.81
1.936
2.556
3.176
-1
-2.62
-2.62
-3.43
3
3
8
8
8
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6
7
13
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17
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
427
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
00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000DAAC1902432C083C00000880025525000820000210700088801886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-6-isopropyl-3-methyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-yl-piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-6-isopropyl-3-methyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H21ClN2O2/c1-5-16(4)15(21)19(12-9-7-6-8-11(12)17)13(10(2)3)14(20)18-16/h6-10,13H,5H2,1-4H3,(H,18,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
MPQXICKPLDXGEU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.5
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
CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)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
3