64962672
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255
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6.3301
6.3301
2.866
4.5981
4.5981
3.732
5.4641
2.866
5.4641
3.732
5.9641
6.4641
4.5981
2
2.866
5.4641
3.732
5.4641
3.732
4.5981
3.732
2.866
4.5981
6.4641
7.0841
6.4641
6.501
6.2741
5.4272
2.246
2.31
1.4631
1.69
2.866
3.486
3.1951
6.001
3.1951
4.5981
-0.81
0.19
2.19
0.19
2.19
0.69
1.69
0.19
0.69
1.69
2.556
1.69
-0.81
0.69
-0.81
-1.31
-1.31
-2.31
-2.31
-2.81
0.07
0.81
2.81
1.07
1.69
2.31
2.246
3.093
2.866
-0.81
1.2269
1
0.1531
-1.43
-0.81
-1
-2.62
-2.62
-3.43
3
8
8
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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
409
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000DAAC1902432C083C00000880025525000820000210700088801886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-isopropyl-3,3-dimethyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-yl-piperazine-2,5-dione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-6-isopropyl-3,3-dimethyl-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H19ClN2O2/c1-9(2)12-13(19)17-15(3,4)14(20)18(12)11-8-6-5-7-10(11)16/h5-9,12H,1-4H3,(H,17,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AVUZSFLMKDQHFK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
294.113506
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H19ClN2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
294.77656
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)C1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)(C)C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C)C1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)(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
294.113506
20
1
0
1
0
0
0
0
1
3