3543233
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255
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3.5071
11.4232
4.7182
15.2176
14.321
5.2679
10.1985
3.7055
11.8715
7.9754
7.7166
7.2388
5.3724
9.8401
9.4213
6.1815
2.9949
2
2.5847
6.3063
4.4159
4.5168
11.1644
5.4684
3.8062
12.8374
13.0962
13.5445
14.5105
14.0622
14.7693
16.1835
15.2869
7.9957
8.2173
7.5566
6.6257
5.2702
4.7527
10.4516
9.8617
9.0396
9.8635
3.4752
2.1523
3.0973
1.8314
1.4417
6.8756
5.5355
3.1401
11.711
12.6578
13.3841
15.3681
16.023
16.7824
16.344
15.1264
15.8858
15.4474
0.7817
0.1599
-2.6622
2.7296
-0.6165
0.9636
1.3847
-1.257
1.833
2.7659
1.8
3.7485
1.9581
2.3183
0.7554
0.5569
-2.8366
-2.9373
-3.7485
-0.4773
0.3644
-0.6723
1.1259
-1.096
-2.2519
1.5742
0.6082
2.2813
2.0224
0.3494
1.0565
2.4707
-0.8753
2.1463
2.1656
4.2809
3.8405
2.5696
1.9392
2.4206
2.9379
0.2668
0.3208
-3.2286
-4.1929
-4.0972
-2.3406
-3.2069
-0.7229
-1.7124
-1.0026
2.4318
0.1698
2.8801
0.896
1.8718
2.3103
3.0696
-1.4742
-1.0358
-0.2765
8
8
3
3
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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
870
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371E07BB8000000000000000000000018000000000000003C5881000000160000810000001E00100000000D0CC1900633C683C004008800255250008208002122000088018E6CC88C6732C4F1BB9430286FD61FC8E9A790700F0C0000000A000000000000001400000000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H28N4O5/c1-32-18-8-17(9-19(10-18)33-2)25-24(31)27-11-14-7-16(13-27)21-6-5-20(23(30)28(21)12-14)26-22(29)15-3-4-15/h5-6,8-10,14-16H,3-4,7,11-13H2,1-2H3,(H,25,31)(H,26,29)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ZFQMLQJBOFWYGA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
452.20597
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H28N4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
452.50292
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1)NC(=O)N2CC3CC(C2)C4=CC=C(C(=O)N4C3)NC(=O)C5CC5)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC(=CC(=C1)NC(=O)N2CC3CC(C2)C4=CC=C(C(=O)N4C3)NC(=O)C5CC5)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
100
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
452.20597
33
2
0
2
0
0
0
0
1
12