53299661
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9
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34
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255
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8.1962
9.1113
9.7775
6.426
8.2968
9.2742
6.426
10.2752
9.323
10.4869
11.4391
8.1962
7.3321
11.6508
5.5321
5.5321
3.8
3.8
4.666
4.666
7.3321
2.9061
2.9061
2
2
10.8947
10.3591
8.7034
9.239
9.8673
10.4029
12.0586
11.523
10.3944
11.0448
11.782
12.2567
4.666
4.666
2.9132
2.9132
1.4643
1.4643
-0.6786
0.9665
1.7122
1.3802
2.3646
2.5763
-0.6891
-0.3162
-0.0109
-1.2936
-1.5989
1.3697
0.8663
-2.5763
0.8455
-0.1545
0.8455
-0.1545
1.3455
-0.6545
-0.1753
1.3802
-0.6891
0.8663
-0.1753
-0.2922
0.2981
-0.0349
-0.6252
-1.3176
-1.9079
-1.5749
-0.9846
1.6497
-2.7075
-3.1822
-2.445
1.9655
-1.2745
2.0001
-1.3091
1.1784
-0.4874
8
8
8
8
8
8
8
8
8
8
8
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
866
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BA000000000000000000000000000000100000000204080000000000000800000001E00180000000C08C18004030002020000AA03257254008000002000001C2800B800588840020081000400000080020880421000000000000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)-3-benzo[g]quinoxalinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-pentyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-pentyl-2H-1,2,3,4-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2Z)-2-(1-amyl-2H-tetrazol-5-ylidene)benzo[g]quinoxalin-3-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C18H18N6O/c1-2-3-6-9-24-17(21-22-23-24)16-18(25)20-15-11-13-8-5-4-7-12(13)10-14(15)19-16/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,21,23)/b17-16+
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
JLFMGLAFICRAIY-WUKNDPDISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.154209
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H18N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.37512
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCN1C(=C2C(=O)N=C3C=C4C=CC=CC4=CC3=N2)N=NN1
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCCCN1/C(=C/2\C(=O)N=C3C=C4C=CC=CC4=CC3=N2)/N=NN1
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
81.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
334.154209
25
0
0
0
1
1
0
0
1
6