54664512
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2.6032
8.4038
4.5941
10.6356
6.9038
8.8747
3.0941
6.1672
4.3353
6.426
4.5941
8.7702
7.9612
7.4038
3.4692
6.9038
4.0941
5.9093
7.3106
7.8364
9.7268
5.7014
6.5674
9.6259
8.6743
2.5941
10.4372
1.5941
10.3365
1.0941
11.1477
5.9472
3.8434
6.646
5.0029
8.8725
9.3899
3.0707
3.8678
7.523
5.9093
5.2927
7.675
7.8475
7.2671
5.1117
5.4492
6.203
7.0282
2.7841
8.6071
2.0663
3.1767
2.4864
11.0026
1.0115
1.7018
9.771
1.631
0.7841
0.5572
11.5102
11.6507
10.7853
-0.1062
2.5012
-2.8042
-1.3317
1.6352
-1.1498
-1.9382
0.6526
-0.1062
-0.3133
-1.0722
-0.1552
-1.5565
2.5012
0.3938
3.3672
-1.9382
3.4718
4.2808
-2.5906
-1.7489
4.4499
4.9499
-2.7857
-3.2094
-2.8042
-3.3703
-2.8042
-4.3653
-3.6702
-4.9499
1.4736
-0.4837
-1.1344
-1.5383
0.4563
-0.1741
0.8687
0.8687
3.3997
2.8518
3.407
4.7824
3.9708
-2.8362
4.2583
5.0163
5.4515
5.3648
-1.4013
-3.8257
0.2038
-3.0163
-3.4148
-3.116
-2.5922
-2.1936
-4.6196
-3.9802
-4.2072
-3.3602
-4.4469
-5.3124
-5.4529
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
840
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
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07B38000000000000000000000000000001E20000002C4000000580000000800000001E00100800000D28E18006020003C0020088022552500080000020020008088108004808501A00C100144000069600888183BE19020E80000000000000000000000000000000000000000000
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C24H33N3O4/c1-3-7-15-10-11-18-21-20(22(29)25-12-4-2)17(14-28)19(13-26(18)23(15)30)27(21)24(31)16-8-5-6-9-16/h3,7,10-11,16-17,19-21,28H,4-6,8-9,12-14H2,1-2H3,(H,25,29)/b7-3+/t17-,19-,20+,21+/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
PFBACNMROORGKQ-XRZNFWPMSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
1.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
427.247107
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C24H33N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
427.53652
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCCNC(=O)C1C(C2CN3C(=CC=C(C3=O)C=CC)C1N2C(=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(=CC=C(C3=O)/C=C/C)[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
427.247107
31
4
4
0
1
1
0
0
1
2