57054
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5
255
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9.8744
6.3301
5.4641
12.0458
7.1962
3.732
8.0622
4.5981
8.0622
4.5981
3.732
7.1962
14.7194
13.7014
6.3301
5.4641
12.0458
7.1962
7.1962
8.9282
8.9282
8.0622
8.0622
9.8744
6.3301
5.4641
10.458
4.5981
6.3301
4.5981
5.4641
3.732
3.732
5.4641
6.3301
2.866
11.458
2.866
4.5981
7.1962
2
7.1962
4.5981
12.9969
12.9969
13.8059
8.0622
8.0622
10.067
6.1181
5.7196
5.0656
5.8626
6.5422
6.9407
5.252
4.8535
3.732
3.732
6.7287
5.9316
5.6762
6.0747
2.3291
2.31
1.4631
1.69
13.4985
7.7331
3.1951
5.135
8.5991
15.221
3.0547
1.25
-1.25
3.059
5.75
2.75
4.25
4.25
-2.75
-5.75
-4.25
-4.25
2.931
4.3323
3.25
-3.25
1.441
2.75
1.75
1.75
2.75
3.25
1.25
1.4453
4.25
2.75
2.25
-2.75
0.25
-1.75
-0.25
-3.25
-1.25
-4.25
-2.75
-1.75
2.25
-2.75
3.25
4.75
-1.25
-3.25
-4.75
2.75
1.75
3.3378
3.87
0.63
0.8559
4.8326
4.1423
2.275
2.275
-0.3326
0.3577
0.3326
-0.3577
-3.87
-0.63
-2.275
-2.275
-4.8326
-4.1423
-3.06
-0.7131
-0.94
-1.7869
1.3856
6.06
3.06
-6.06
-3.06
3.2955
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1080
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
17
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
17
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B3C0000000000000000000000000000016240000030600000000000004801FC00001E00000800000C0CE19A063ECED3081640A802B5F75C068288203F622008D821EF6CD80F26BAC4B5BF8F79A8E6C619DBF9C7DAFFBFFE09000102000810001200020400102000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-2-benzofuranyl]-5-oxazolecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[6-[bis(2-hydroxy-2-oxoethyl)amino]-5-[2-[2-[bis(2-hydroxy-2-oxoethyl)amino]-5-methyl-phenoxy]ethoxy]-1-benzofuran-2-yl]-1,3-oxazole-5-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[6-[bis(carboxymethyl)amino]-5-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]benzofuran-2-yl]oxazole-5-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C29H27N3O14/c1-15-2-3-17(31(11-24(33)34)12-25(35)36)20(6-15)43-4-5-44-21-7-16-8-22(28-30-10-23(46-28)29(41)42)45-19(16)9-18(21)32(13-26(37)38)14-27(39)40/h2-3,6-10H,4-5,11-14H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YFHXZQPUBCBNIP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
641.149303
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C29H27N3O14
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
641.53638
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=C3C(=C2)C=C(O3)C4=NC=C(O4)C(=O)O)N(CC(=O)O)CC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
251
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
641.149303
46
0
0
0
0
0
0
0
1
1