54664482
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10.0323
4.2317
8.0415
2
5.7317
3.7608
9.5415
6.4683
8.3003
6.2095
8.0415
3.8654
4.6744
5.2317
9.1663
5.7317
8.5415
6.7262
5.325
4.7992
6.9342
6.0681
2.9088
3.9612
3.0097
10.0415
11.0415
11.5415
6.6883
8.7922
5.9895
7.6327
3.7631
3.2456
9.5648
8.7678
5.1126
4.9606
4.788
6.7262
7.3428
5.3685
6.4326
5.6074
7.5238
7.1863
9.8515
4.0284
10.5693
2.5067
9.4589
10.1491
11.6241
10.9338
11.0045
11.8515
12.0784
-0.7461
1.8614
-3.4441
-1.9715
0.9954
-1.7896
-2.578
0.0127
-0.7461
-0.9532
-1.712
-0.7951
-2.1963
1.8614
-0.2461
2.7274
-2.578
2.8319
3.641
-3.2304
3.8101
4.3101
-2.3888
-3.8492
-3.4255
-3.4441
-3.4441
-4.3101
0.8338
-1.1235
-1.7742
-2.1782
-0.1836
-0.814
0.2289
0.2289
2.7598
4.1425
3.331
2.2119
2.7671
-3.4761
4.8117
4.7249
3.6185
4.3765
-2.0411
-4.4655
-0.4361
-3.788
-3.6561
-4.0546
-3.232
-2.8335
-4.6201
-4.847
-4.0001
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
725
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B38000000000000000000000000000001E20000002C4000000580000000800000001E00100800000D28E18006020003C0020088002552500080000020020008088108004808501A00C100144000069600888183BE19020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C21H29N3O4/c1-2-10-22-20(27)18-14(12-25)16-11-23-15(8-5-9-17(23)26)19(18)24(16)21(28)13-6-3-4-7-13/h5,8-9,13-14,16,18-19,25H,2-4,6-7,10-12H2,1H3,(H,22,27)/t14-,16-,18+,19+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
UQLMCAKTHKQMAA-JZGRTCEGSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
0.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
387.215806
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C21H29N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
387.47266
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2C(=O)C4CCCC4)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2C(=O)C4CCCC4)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
90
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
387.215806
28
4
4
0
0
0
0
0
1
2