64962591
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255
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6.3301
2.866
6.3301
4.5981
4.5981
3.732
2.866
5.4641
3.732
5.4641
6.3301
2
2.866
4.5981
6.3301
5.4641
3.732
5.4641
3.732
4.5981
3.732
2.866
5.4641
4.5981
6.5422
6.9407
2.31
1.4631
1.69
2.246
2.866
3.486
6.9501
6.3301
5.7101
3.1951
6.001
3.1951
4.5981
-1
2
0
0
2
0.5
0
1.5
1.5
0.5
2
0.5
-1
-1
3
-1.5
-1.5
-2.5
-2.5
-3
-0.12
0.62
2.12
2.62
1.4174
2.1077
1.0369
0.81
-0.0369
-1
-1.62
-1
3
3.62
3
-1.19
-2.81
-2.81
-3.62
3
3
8
8
8
8
8
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6
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
386
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
00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-6-isopropyl-piperazine-2,5-dione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(2-chlorophenyl)-3-ethyl-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-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-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-piperazine-2,5-quinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H19ClN2O2/c1-4-11-15(20)18(12-8-6-5-7-10(12)16)13(9(2)3)14(19)17-11/h5-9,11,13H,4H2,1-3H3,(H,17,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
WIRMFXGKQZBZEV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
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
CCC1C(=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
CCC1C(=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
294.113506
20
2
0
2
0
0
0
0
1
6