70698659
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
7
7
8
8
9
9
10
10
11
13
14
15
15
15
16
16
16
17
17
17
12
5
7
14
6
12
20
13
14
6
8
11
12
13
9
18
10
15
11
16
19
17
21
22
23
24
25
26
27
28
29
30
2
1
1
1
1
1
1
1
2
2
1
1
1
2
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
4.3958
3.5298
5.2619
2
4.3958
5.2619
3.5298
4.3798
5.2778
6.1799
6.1719
4.3958
2.5836
2.5836
5.274
7.0479
2.2729
3.8393
6.7052
5.7988
2.391
5.894
5.2716
4.654
7.3558
7.586
6.7399
1.6836
2.0803
2.8623
-2.7846
-0.2846
-1.2846
-0.7846
0.2154
-0.2846
-1.2846
1.2569
1.7846
1.2638
0.2222
-1.7846
-1.5894
0.0201
2.7846
1.7605
-2.5399
1.5607
-0.094
-1.5946
0.6094
2.787
3.4046
2.7822
1.2224
2.0684
2.2986
-2.3473
-3.1292
-2.7325
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
2
3
3
4
4
5
5
6
7
7
8
9
10
5
7
14
6
12
13
14
6
8
11
12
13
9
10
11
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
333
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
0
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07320000000000000000000000000000001600000003C4000000000000058B1C000001E00100000000C08819E0437D097CC1000A8032573740082802D3712A001D801B874C888687AC0D9B1942188689402C8C9671080800E88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3,7,8-trimethyl-5H-imidazo[1,5-a]quinoxalin-4-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C13H13N3O/c1-7-4-10-11(5-8(7)2)16-6-14-9(3)12(16)13(17)15-10/h4-6H,1-3H3,(H,15,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DOIBIUQAYBEFLW-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
227.105862
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C13H13N3O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
227.26182
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=O)N2)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=O)N2)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
46.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
227.105862
17
0
0
0
0
0
0
0
1
2