60186329
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9.2055
7.2147
2
5.3379
3.7657
8.7147
6.0745
5.8157
7.4735
7.2147
4.0413
4.8379
4.5947
5.3379
8.3395
7.7147
6.3324
4.9312
6.5404
5.6743
4.5381
2.8225
9.2147
3.6054
2.7418
8.7147
10.2147
10.7147
9.2147
10.2147
6.2945
5.5957
7.9654
6.8162
4.0362
3.427
4.363
4.363
5.6756
8.738
7.941
6.3324
6.949
4.5668
4.3943
7.13
6.7925
6.0388
5.2136
5.056
9.0247
9.5247
9.7425
3.5645
2.1836
8.2397
8.2397
10.7973
10.107
8.632
9.3223
11.1896
11.1896
10.107
10.7973
-0.1881
-2.886
-0.825
1.3034
-0.9516
-2.02
0.3208
-0.6452
-0.1881
-1.154
0.0096
2.1694
-1.5108
3.0354
0.3119
-2.02
3.1399
3.949
4.1181
4.6181
-2.5509
-1.3938
-2.886
-3.0148
-2.4323
-3.7521
-2.886
-3.7521
-4.6181
-4.6181
1.1418
-1.4662
-0.5655
-1.629
0.6296
0.0934
2.5679
1.7709
2.5154
0.7869
0.7869
2.52
3.0751
4.4506
3.639
3.9265
4.6845
5.1197
5.0329
-2.8917
-1.4831
-2.3491
0.1219
-3.6334
-2.7019
-3.3535
-4.1506
-2.674
-2.2755
-4.8302
-5.2287
-4.1506
-3.3535
-5.2287
-4.8302
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22
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32
15
16
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25
25
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
736
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B30000000000000000000000000000001E20000003C4080000580000000800000001E00100800000D28E18006000003C0020088002552500080000020020008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H35N3O3/c28-15-18-20-14-26-19(11-6-12-21(26)29)23(27(20)13-16-7-4-5-8-16)22(18)24(30)25-17-9-2-1-3-10-17/h6,11-12,16-18,20,22-23,28H,1-5,7-10,13-15H2,(H,25,30)/t18-,20-,22+,23+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
UXECPIYUTLFOFT-SQMBMXPBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
413.267842
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H35N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
413.553
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3CC5CCCC5)CO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1CCC(CC1)NC(=O)[C@H]2[C@@H]([C@H]3CN4C(=O)C=CC=C4[C@@H]2N3CC5CCCC5)CO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
72.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
413.267842
30
4
4
0
0
0
0
0
1
2