2258395
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3.732
3.732
7.1962
5.4641
5.4641
6.3301
5.4641
4.5981
4.5981
6.3301
5.4641
4.5981
6.3301
3.732
4.5981
6.3301
3.732
5.4641
2.866
2.866
3.732
2
3.732
2
2.866
6.8671
4.0611
6.8671
3.1951
6.8671
4.269
5.4641
2.3291
4.269
1.4631
4.269
1.4631
2.866
-4.75
-1.75
-1.75
1.25
-1.75
-0.25
-2.75
-0.25
-1.25
-1.25
0.25
-3.25
-3.25
0.25
-4.25
-4.25
1.25
-4.75
2.75
1.75
3.25
3.25
4.25
4.25
4.75
0.06
-2.94
-2.94
-0.06
-4.56
1.56
-5.37
1.44
2.94
2.94
4.56
4.56
5.37
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
608
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371C07B30000010000000000000000000000000000000003C6080000000000000014000001E0050000001AC0881980031C083C000008802255250008200002102040888010064E888202AC8D191842008688522C8CBB71080000E00000000010000000000000002000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]hexahydropyrimidine-2,4,6-trione
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-diazinane-2,4,6-trione
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(5E)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]barbituric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C19H13BrN2O3/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
DWKJOMUITFWORA-MBXCTOFRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.010954
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C19H13BrN2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
397.22212
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)/C=C/C=C/2\C(=O)NC(=O)N(C2=O)C3=CC(=CC=C3)Br
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
66.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
396.010954
25
0
0
0
2
2
0
0
1
3