52947750
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8.9388
7.1962
8.9282
2.866
8.0622
3.732
8.9282
8.9282
9.8222
8.0622
7.1962
7.1962
6.3301
9.8222
10.7282
10.7282
9.8106
5.4641
6.3301
10.6708
8.0622
4.5981
4.5981
5.4641
10.6592
11.5425
11.5194
12.4027
12.3911
2.866
2
6.6592
9.815
11.2639
11.2639
5.4641
6.8671
4.0611
5.4641
10.1187
11.5497
3.732
11.5122
12.9432
12.9245
7.1962
1.69
1.4631
2.31
-2.0573
2.9672
2.9672
-0.5328
-0.5328
-2.0328
-0.0328
0.9672
-0.5674
1.4672
-0.0328
0.9672
-0.5328
1.5019
-0.0536
0.9881
-1.5674
-0.0328
-1.5328
-2.0773
2.4672
-1.5328
-0.5328
-2.0328
-3.0773
-1.5874
-3.5872
-2.0974
-3.0973
-1.5328
-2.0328
1.2772
2.1219
-0.3656
1.3001
0.5872
-1.8428
-0.2228
-2.6528
-3.381
-0.9674
-2.6528
-4.2072
-1.7936
-3.4135
3.5872
-1.4958
-2.3428
-2.5697
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
666
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B38000000000000000000000000000000000000003C60C1000000000000B1F400001E00100800000C0C819E0032C8F2C81200A803A5F25C00828020250220089821306CD80826FAC0959184718864D401C8D9C7BCC8F08E88000200000200001000040000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-acetamidophenyl)-8-benzoyl-quinoline-4-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-acetamidophenyl)-8-benzoyl-4-quinolinecarboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-acetamidophenyl)-8-benzoylquinoline-4-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-acetamidophenyl)-8-(phenylcarbonyl)quinoline-4-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4-acetamidophenyl)-8-benzoyl-cinchoninic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H18N2O4/c1-15(28)26-18-12-10-16(11-13-18)22-14-21(25(30)31)19-8-5-9-20(23(19)27-22)24(29)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)(H,30,31)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PTVJXASLRCAIHH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.126657
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H18N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.42142
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
96.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
410.126657
31
0
0
0
0
0
0
0
1
15