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255
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4.0157
2.6118
7.5042
5.6564
6.5803
6.4997
6.2142
6.5803
7.1449
7.023
5.5329
7.5042
7.8868
7.2984
5.0127
5.6564
5.2737
8.3164
8.2129
5.0351
4.2432
3.6028
4.0014
2
5.5632
6.5803
7.5022
7.7232
7.6384
7.2454
4.9734
5.7397
8.1188
7.5851
8.3787
8.3787
7.2269
8.913
8.585
8.7133
5.279
4.0126
3.6258
2.4904
1.6207
1.5096
-1.1201
1.0198
-0.4393
-0.4393
-0.822
-1.8128
0.4846
1.7912
-1.0641
-0.0834
-2.044
1.4085
0.4846
-2.4112
-1.1969
1.4085
0.4846
-1.019
-2.0116
2.2445
0.3327
1.1542
2.1165
1.8108
1.0311
2.6412
-1.5708
-0.8406
-0.1587
0.4953
-2.3111
-2.6285
1.4894
2.0232
0.1072
0.862
-3.027
-1.188
-0.4602
-2.3776
2.8146
-0.2428
2.6099
2.1902
2.3013
1.4315
3
5
5
5
8
8
8
8
8
8
5
6
7
8
16
16
17
20
21
22
4
9
25
26
17
20
21
23
22
23
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
633
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122000888010E6C888C2632C4B19B8430286EC51BC8E8279CD8F38FA0000002000200004000000400040001000001000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H22N2O2/c1-24-13-3-4-15-14-6-10-21-9-2-7-19-8-5-16(14)20(19,21)22(17(15)11-13)18(23)12-19/h2-4,7,11,14,16H,5-6,8-10,12H2,1H3/t14-,16-,19-,20?/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GHZIYRPRBMQWSP-WXHHGMJOSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
322.168128
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H22N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
322.40088
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC2=C(C=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC2=C(C=C1)[C@@H]3CCN4CC=C[C@]56C4([C@H]3CC5)N2C(=O)C6
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
32.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
322.168128
24
4
3
1
0
0
0
0
1
2