53299664
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33
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255
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8.1962
8.2968
9.2742
6.426
6.426
9.1113
9.7775
7.824
8.3506
6.8245
8.1962
7.3321
5.5321
3.8
5.5321
3.8
4.666
4.666
7.8778
6.3516
9.3502
6.2978
6.8782
7.3321
2.9061
2.9061
2
2
4.666
4.666
8.2043
5.7319
9.5242
9.3309
9.9698
9.3694
5.7708
5.9713
6.8249
6.5851
2.9132
2.9132
1.4643
1.4643
-2.838
0.2052
0.4168
-0.7792
-2.8486
-1.193
-0.4472
1.0863
1.9364
1.1174
-0.7897
-1.2931
-1.3139
-1.3139
-2.3139
-2.3139
-0.8139
-2.8139
2.8175
1.9985
1.9053
0.2673
2.8486
-2.3347
-0.7792
-2.8486
-1.2931
-2.3347
-0.1939
-3.4339
3.3446
2.0177
0.9842
1.2856
1.8861
2.525
0.5939
-0.2597
-0.0592
3.3949
-0.1593
-3.4685
-0.981
-2.6468
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
980
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BA000000000000000000000000000000100000000304081000000000000810000001E00180000000C0881980033C082020000AA03257254008204002100001CA800B044D8886022C0919184200860800248C8671080400E00000200000200000000040000040000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]-3-benzo[g]quinoxalinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
(2E)-2-[1-(2,6-dimethylphenyl)-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
(2E)-2-[1-(2,6-dimethylphenyl)-2H-tetrazol-5-ylidene]benzo[g]quinoxalin-3-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C21H16N6O/c1-12-6-5-7-13(2)19(12)27-20(24-25-26-27)18-21(28)23-17-11-15-9-4-3-8-14(15)10-16(17)22-18/h3-11H,1-2H3,(H,24,26)/b20-18-
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
MAVGPQOWMATTFG-ZZEZOPTASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
368.138559
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C21H16N6O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
368.39134
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=CC=C1)C)N2C(=C3C(=O)N=C4C=C5C=CC=CC5=CC4=N3)N=NN2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC1=C(C(=CC=C1)C)N2/C(=C\3/C(=O)N=C4C=C5C=CC=CC5=CC4=N3)/N=NN2
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
368.138559
28
0
0
0
1
1
0
0
1
6