3600539
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6.308
11.0687
11.0687
5.5878
7.7957
7.7957
5
8.0687
6.5388
5.5878
6.5388
7.4851
7.4851
5.2788
4
9.0687
5.9479
4.3006
3.5
3.5
9.5687
9.5687
5.6389
3.9916
4.6607
2.5
2.5
10.5687
10.5687
2
11.0687
6.5396
4.9754
6.5396
6.5544
3.8858
3.81
3.81
9.2587
9.2587
3.3852
4.4691
2.19
2.19
1.38
11.6887
2.9763
0.511
-2.9531
-2.0301
0.5342
-2.9763
-1.2211
-1.2211
-0.7211
-0.4121
-1.7211
-0.4164
-2.0258
0.539
-1.2211
-1.2211
1.2821
0.7469
-0.3551
-2.0871
-2.0871
-0.3551
2.2332
1.698
2.4411
-0.3551
-2.0871
-0.3551
-2.0871
-1.2211
-1.2211
-0.1011
-0.3151
-2.3411
1.1532
0.2862
0.1819
-2.624
-2.624
0.1819
1.8269
3.0308
0.1819
-2.624
-1.2211
-1.2211
3
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3
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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
696
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B3000061000000000000000000000000162C000003060C0000000160000015000001E0244000001AD3EE1982630C0831000008802255250028200002107042888014866A80A203EC1D39184200866A420D8CA179DC8E08E00000010028000000000002005000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3-bromophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3-bromophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3-bromophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-[3,5-bis(chloranyl)phenyl]-3-(3-bromophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-(3-bromophenyl)-5-(3,5-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrol[3,4-d]isoxazole-4,6-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C23H15BrCl2N2O3/c24-14-6-4-5-13(9-14)20-19-21(31-28(20)17-7-2-1-3-8-17)23(30)27(22(19)29)18-11-15(25)10-16(26)12-18/h1-12,19-21H
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SCXOKRYRXXXEEK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
515.96431
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C23H15BrCl2N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
518.1868
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC(=CC(=C4)Cl)Cl)C5=CC(=CC=C5)Br
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)N2C(C3C(O2)C(=O)N(C3=O)C4=CC(=CC(=C4)Cl)Cl)C5=CC(=CC=C5)Br
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
49.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
515.96431
31
3
0
3
0
0
0
0
1
4