54735759
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2.866
2.866
5.4641
3.732
7.1962
5.4641
6.3301
4.5981
3.732
2.866
4.5981
5.4641
3.732
2.866
6.3301
2
3.732
2
3.732
2.866
4.269
2.3291
5.4641
6.8671
1.4631
4.269
1.4631
4.269
2.3291
4.06
-1.94
-0.44
-3.44
-3.44
-3.44
-1.94
-1.94
-1.44
1.06
-2.94
-1.44
-0.44
0.06
-2.94
1.56
1.56
2.56
2.56
3.06
-0.13
-0.25
-4.06
-1.63
1.25
1.25
2.87
2.87
-1.63
8
8
1
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0
Compound
Canonicalized
5
2011.12.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
483
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371C07338000400000000000000000000000000000000003C4000000000000000010000001E02100800000C06819820310082C002008802215210008200002025000888010002C888242A8953108430002885220899070080000E04000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
5-[3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
5-[3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
5-[3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
5-[3-(4-chlorophenyl)-1-oxidanyl-prop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
5-[3-(4-chlorophenyl)-1-hydroxy-prop-2-enylidene]barbituric acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C13H9ClN2O4/c14-8-4-1-7(2-5-8)3-6-9(17)10-11(18)15-13(20)16-12(10)19/h1-6,17H,(H2,15,16,18,19,20)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
RXUWKQWQGHEGRE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
292.025084
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C13H9ClN2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
292.67456
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC(=CC=C1C=CC(=C2C(=O)NC(=O)NC2=O)O)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C1=CC(=CC=C1C=CC(=C2C(=O)NC(=O)NC2=O)O)Cl
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
95.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
292.025084
20
0
0
0
1
0
1
0
1
15