24858733
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6.5881
6.8071
3.3203
4.9026
9.714
10.9215
12.477
11.1267
4.7215
7.3247
5.5308
4.6172
7.0659
4.7218
8.7706
9.5478
9.1894
4.3148
8.823
10.5739
9.8324
10.8624
11.2357
2.9136
2.5068
2
3.8271
11.4887
13.1033
6.3073
3.8407
4.6195
4.102
9.337
8.2076
8.6417
7.2455
9.6035
11.8477
9.7464
11.5327
1.9404
2.2546
3.0732
2.2522
1.4336
1.7478
3.5749
4.3935
4.0793
13.5866
13.4916
12.62
2.8396
-0.0749
-1.9584
-2.6629
-1.6062
-0.6407
2.7007
3.7855
-0.9404
1.857
-0.3521
0.0546
0.891
1.0491
-0.1536
0.4757
1.4093
-1.8539
-1.1522
0.2969
2.2288
2.0738
1.1013
-2.872
-3.7855
-2.4653
-3.2787
2.8534
3.4803
-0.6978
0.4003
1.6606
1.0302
-0.4058
-1.0767
-1.7452
-0.5133
2.805
1.002
-2.2254
-0.7448
-3.5334
-4.3519
-4.0377
-1.8989
-2.2131
-3.0317
-3.8451
-3.5309
-2.7123
3.092
3.9636
3.8686
6
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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
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
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
00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00040800000D6CE1980632CE83100600880224D258008200002522002088010E6CC80A7632C2F59B9C710867C619D8F987FED8F38EC0000142000A00008000028400140000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H24N2O8/c1-18(2,3)28-17(25)21-12-7-20-11-5-9(16(24)27-4)6-13(23)14(11)10(8-22)19(26,29-20)15(12)21/h5-6,10,12,15,22-23,26H,7-8H2,1-4H3/t10-,12+,15+,19-,21?/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SAKHZSRKHMGHAA-YTZNEEGLSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.153266
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H24N2O8
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.40246
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)OC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@]3([C@@H](C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
129
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
408.153266
29
4
4
0
0
0
0
0
1
6