314739
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5
255
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2.866
2
6.3465
6.3465
4.5981
4.5981
8.0784
8.0784
5.4641
5.4641
3.732
3.732
4.5981
4.5981
6.358
6.358
7.2641
7.2641
2.866
2.866
7.2067
7.2067
7.1951
7.1951
6.3233
8.0553
8.0553
6.3233
8.0437
6.3118
6.3118
8.0437
7.172
7.172
7.7998
7.7998
2.2554
2.654
2.4675
3.2646
8.5958
5.79
5.79
8.5958
5.7713
8.577
8.577
5.7713
7.1648
7.1648
2
-0.5
2.0346
-2.0346
2
-2
2.0546
-2.0546
-0.5
0.5
0.5
-0.5
1
-1
1.0347
-1.0347
0.5208
-0.5208
-1
1
2.5446
-2.5446
3.5445
-3.5445
4.0345
-4.0545
4.0545
-4.0345
-5.0544
5.0344
-5.0344
5.0544
5.5444
-5.5444
-0.8329
0.8329
1.1077
0.4174
-1.475
-1.475
-3.7507
3.7183
-3.7183
3.7507
5.3382
-5.3706
5.3706
-5.3382
6.1643
-6.1643
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
9
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15
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23
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32
10
16
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33
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
772
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
0
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07838000018000000000000000000000000000000003060C1000000000000815000001A00400000014C04809800300E800004008802A0D208000208002420000888010608E80C263684351A823B60A4E01108A987CBC8B08E81000100001800000200020000300000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-benzoyloxy-6,7-bis(bromomethyl)-5,8-dioxo-1-naphthyl] benzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
benzoic acid [4-benzoyloxy-6,7-bis(bromomethyl)-5,8-dioxo-1-naphthalenyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
[4-benzoyloxy-6,7-bis(bromomethyl)-5,8-dioxonaphthalen-1-yl] benzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
[6,7-bis(bromomethyl)-5,8-bis(oxidanylidene)-4-(phenylcarbonyloxy)naphthalen-1-yl] benzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
benzoic acid [4-benzoyloxy-6,7-bis(bromomethyl)-5,8-diketo-1-naphthyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C26H16Br2O6/c27-13-17-18(14-28)24(30)22-20(34-26(32)16-9-5-2-6-10-16)12-11-19(21(22)23(17)29)33-25(31)15-7-3-1-4-8-15/h1-12H,13-14H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
TVOWHMMNQGFWOW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
583.929316
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C26H16Br2O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
584.20964
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C=C2)OC(=O)C4=CC=CC=C4)C(=O)C(=C(C3=O)CBr)CBr
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1=CC=C(C=C1)C(=O)OC2=C3C(=C(C=C2)OC(=O)C4=CC=CC=C4)C(=O)C(=C(C3=O)CBr)CBr
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
581.931362
34
0
0
0
0
0
0
0
1
1