60189438
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9.2055
7.2147
3.8379
2
5.3379
3.7657
8.7147
6.0745
7.4735
7.2147
5.8157
4.0413
4.5947
8.3395
7.7147
4.8379
9.2147
4.5381
2.8225
8.8079
10.2092
5.3379
9.5511
10.4171
3.6054
2.7418
4.8379
6.2945
7.9654
6.8162
5.5957
4.0362
3.427
8.738
7.941
8.5955
9.0247
5.056
10.8258
10.2092
8.271
8.4435
5.8129
5.8129
10.6693
9.0903
9.9155
11.0067
9.7425
3.5645
2.1836
5.3749
4.5279
4.301
0.0956
-2.6024
2.453
-0.5414
1.587
-0.668
-1.7364
0.6044
0.0956
-0.8704
-0.3615
0.2933
-1.2272
0.5956
-1.7364
2.453
-2.6024
-2.2673
-1.1101
-3.516
-2.7069
3.3191
-4.1851
-3.6851
-2.7311
-2.1486
4.1851
1.4254
-0.2819
-1.3454
-1.1826
0.9132
0.377
1.0705
1.0705
-2.6348
-1.1994
-2.608
-2.6421
-2.0869
-3.206
-4.0175
2.9205
3.7176
-4.2515
-4.5999
-4.6867
-3.4935
0.4056
-3.3498
-2.4183
4.4951
4.722
3.8751
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
710
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B38000000000000000000000000000001E20000002C4000000580000000800000001E00100800000D28E18006020003C0020088002552500080000020020008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H27N3O4/c1-2-16(25)23-15-10-22-14(8-5-9-17(22)26)19(23)18(13(15)11-24)20(27)21-12-6-3-4-7-12/h5,8-9,12-13,15,18-19,24H,2-4,6-7,10-11H2,1H3,(H,21,27)/t13-,15-,18+,19+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UHNTWYWMDWWOOZ-MDUILUSMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
-0.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
373.200156
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H27N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
373.44608
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1C2CN3C(=O)C=CC=C3C1C(C2CO)C(=O)NC4CCCC4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCC(=O)N1[C@@H]2CN3C(=O)C=CC=C3[C@H]1[C@H]([C@@H]2CO)C(=O)NC4CCCC4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
90
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
373.200156
27
4
4
0
0
0
0
0
1
2