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5.5891
6.3981
5.3103
9.3031
7.6947
9.9282
2.868
6.3981
7.2071
5.532
7.2641
6.8981
7.2641
5.532
5.8981
8.158
4.6381
8.2026
8.158
4.6381
7.0989
9.0641
3.732
9.0641
3.732
8.5717
7.9423
8.3134
9.9243
10.7961
2
2.8718
4.6453
8.1509
8.6361
4.6453
8.1509
6.6437
3.1963
9.5998
9.1822
3.4918
10.4882
11.3343
11.1041
10.5443
9.922
9.3044
1.6921
1.4619
2.3079
2.8742
2.2518
9.5331
0.1555
2.7433
-1.6046
-3.1248
-3.7674
2.7674
2.7674
0.7433
0.1555
1.2433
1.2433
-0.7956
2.2433
2.2433
-0.7956
0.7086
0.7086
-0.1511
2.778
2.778
-1.8176
2.2641
2.2641
1.2225
1.2225
-1.2622
-2.0532
-2.9818
3.7674
2.2708
2.2708
3.7674
0.0887
0.0887
0.2921
3.3979
3.3979
-2.2386
0.9104
0.9104
-1.3706
3.765
1.7326
1.9628
2.8089
3.7698
4.3874
3.765
2.8089
1.9628
1.7326
4.3874
3.7698
-3.7005
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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
723
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
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
00000371E07B38000000000000000000000000000001200000003460C1000000000048915000001E00000800000C4C81980432CE83000600880224D248008208002522000888010E6CC80C2732C4B59B867928E7C01948F9879AFEFB8EC8000202001800009000040400300000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3',6'-bis(dimethylamino)-3-oxo-spiro[isobenzofuran-1,9'-xanthene]-5-carboxylic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3',6'-bis(dimethylamino)-3-oxo-5-spiro[isobenzofuran-1,9'-xanthene]carboxylic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3',6'-bis(dimethylamino)-3-oxidanylidene-spiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3',6'-bis(dimethylamino)-3-keto-spiro[phthalan-1,9'-xanthene]-5-carboxylic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C25H22N2O5/c1-26(2)15-6-9-19-21(12-15)31-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(28)29)11-17(18)24(30)32-25/h5-13H,1-4H3,(H,28,29)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DCVXPZDNLDPUES-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
430.152872
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C25H22N2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
430.45258
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
79.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
430.152872
32
0
0
0
0
0
0
0
1
1