23701481
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4
-1
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7
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1
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255
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9.8394
5.4432
3.6636
5.4432
7.1753
6.3092
7.1753
7.1753
5.4432
6.3092
5.4432
4.5772
8.0692
8.0692
4.4727
2.9945
8.9753
8.9753
3.4945
6.3092
2
4.9063
8.062
8.062
4.9334
3.2424
9.511
1.9352
1.3834
2.0648
-0.3754
-2.8512
1.2421
-1.8512
-1.8512
1.6488
0.1488
1.1488
1.1488
-0.3512
0.1488
1.6488
-0.3859
1.6834
2.6433
1.9852
0.128
1.1696
2.8512
-1.3512
1.8807
-0.1612
-1.0058
2.3034
3.0582
3.4176
1.4817
2.4973
1.8159
1.2641
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
6
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18
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
384
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07230000050000000000000000000000001200000003C4000000000000000B1FC00001E0040000001AC0C819E0032CCF2081440A803A4F24C04828820272224089821B66CF80E26F2C4B5BB873928E4C011D8EB97BCFFFFFE80002010000200000000402000040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;6-bromo-2-(5-methyl-2-furyl)quinoline-4-carboxylate
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;6-bromo-2-(5-methyl-2-furanyl)-4-quinolinecarboxylate
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;6-bromo-2-(5-methylfuran-2-yl)quinoline-4-carboxylate
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;6-bromanyl-2-(5-methylfuran-2-yl)quinoline-4-carboxylate
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
potassium;6-bromo-2-(5-methyl-2-furyl)cinchoninate
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C15H10BrNO3.K/c1-8-2-5-14(20-8)13-7-11(15(18)19)10-6-9(16)3-4-12(10)17-13;/h2-7H,1H3,(H,18,19);/q;+1/p-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FAIGLXMNRPCWBY-UHFFFAOYSA-M
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
368.940287
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C15H9BrKNO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
370.23916
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(O1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)[O-].[K+]
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(O1)C2=NC3=C(C=C(C=C3)Br)C(=C2)C(=O)[O-].[K+]
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
66.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
368.940287
21
0
0
0
0
0
0
0
2
1