11131973
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255
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4.0157
2.6118
3.3957
5.6564
7.5042
6.5803
6.4997
6.2142
7.1449
6.5803
7.023
5.5329
5.0127
7.5042
7.8868
7.2984
5.2737
5.6564
8.3164
8.2129
4.2432
5.0351
3.6028
4.0014
2
3.7819
5.5632
7.5022
7.7232
6.5803
7.6384
7.2454
4.9734
5.7397
4.7742
8.1188
7.5851
8.3787
8.3787
7.2269
8.913
8.585
8.7133
4.0126
5.279
3.6654
2.4904
1.6207
1.5096
4.3538
4.0214
3.21
-1.8319
0.3081
2.2005
-1.151
-1.151
-1.5337
-2.5245
-0.2271
-1.7759
1.0794
-0.7951
-2.7557
-1.9086
0.6967
-0.2271
-3.1229
-0.2271
0.6967
-1.7308
-2.7233
-0.379
1.5328
0.4425
1.4048
1.0991
3.1229
0.3193
-2.2826
-1.5523
1.9294
-0.8704
-0.2164
-3.0228
-3.3402
-1.3363
0.7777
1.3114
-0.6046
0.1503
-3.7388
-1.8997
-1.1719
-3.0893
-0.9545
2.1028
-2.3434
1.4784
1.5895
0.7198
2.8834
3.6948
3.3624
6
6
5
5
3
8
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27
30
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
641
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
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001E20000003C5881000000162C58B10000001E00000800000F0CE1980633C6830006008002244240008208002122000888000EEC888D3622C4B19B84702A6EC01BCAE827B0D0F30FA0400102000240004080020400048001000001000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H26N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15,19,24H,4-5,7-9,12H2,1-2H3/t13-,15-,19?,20+,21-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SCVHPUJUKLAJGG-AZXHYAOVSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.194343
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H26N2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.44274
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(C6)O)OC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@@]56[C@]4([C@H]3CC5)N2C(C6)O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
45.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
354.194343
26
5
4
1
0
0
0
0
1
1