53337406
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8
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6
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1
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1
1
1
1
1
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1
1
1
1
1
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1
1
1
1
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25
12
18
14
19
4
6
28
9
10
16
7
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11
9
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26
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1
1
1
1
1
1
1
2
1
2
1
2
1
2
1
1
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2
1
1
2
2
1
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5
255
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2.9061
2.9061
6.6361
7.6651
6.426
6.426
5.5321
7.3321
8.0944
5.5321
4.666
3.8
9.0744
3.8
4.666
7.3321
9.3924
2
2
10.3725
9.7365
11.0346
10.7166
10.6905
12.0147
4.666
4.666
6.2185
7.8678
8.9819
1.7909
1.3891
1.3891
1.7909
9.5394
11.1271
10.1027
10.8876
11.2783
11.8915
12.6223
12.1378
0.3172
-1.7521
1.3311
1.4464
-1.7521
0.3172
-0.2174
-0.1966
0.5041
-1.2174
0.2826
-0.2174
0.3055
-1.2174
-1.7174
-1.2383
-0.6426
-0.1966
-1.2383
-0.8413
1.0549
-0.0919
0.8562
-1.7894
-0.2905
0.9026
-2.3374
1.7894
-1.5503
-1.1073
0.3871
-0.3027
-1.1322
-1.822
1.6427
1.3209
-1.9866
-2.3772
-1.5923
-0.8982
-0.4137
0.3171
8
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8
3
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4
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16
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23
0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
490
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000001600000003C6881000000000058B1FE00001E00180000000C0CE19E063EC6F26B1400A20334674400928C2031222018F9203EEC980D26E2C4F1DB86BC2AE6C819CAE807B0D0F30EE040030200124000C080060400248000000000000000
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C20H17N3O2/c1-11-3-4-13(7-12(11)2)19-15-10-21-16-9-18-17(24-5-6-25-18)8-14(16)20(15)23-22-19/h3-4,7-10H,5-6H2,1-2H3,(H,22,23)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LAXAKVLMHSPRAJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.132077
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H17N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.36788
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C2=NNC3=C2C=NC4=CC5=C(C=C43)OCCO5)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
60
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
331.132077
25
0
0
0
0
0
0
0
1
3