70698648
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
35
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
8
9
9
10
11
12
12
13
13
14
15
16
16
17
17
18
18
19
19
20
14
5
6
10
7
8
10
11
7
11
8
12
9
13
16
17
21
22
14
23
15
24
15
25
18
26
19
27
20
28
20
29
30
1
1
1
1
2
1
2
1
1
2
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
2
1
2
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
5.274
3.5298
5.2619
2
3.5298
4.3958
4.3958
5.2619
4.3958
2.5836
2.5836
4.3798
6.1719
5.2778
6.1799
3.5298
5.2619
3.5298
5.2619
4.3958
2.391
2.391
3.8393
6.7052
6.718
2.9929
5.7988
2.9929
5.7988
4.3958
3.7846
0.7154
-0.2846
0.2154
-0.2846
1.2154
-0.7846
0.7154
-1.7846
1.0201
-0.5894
2.2569
1.2222
2.7846
2.2638
-2.2846
-2.2846
-3.2846
-3.2846
-3.7846
1.6094
-1.1787
2.5606
0.906
2.5718
-1.9746
-1.9746
-3.5946
-3.5946
-4.4046
8
8
8
8
8
8
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
6
8
9
9
12
13
14
16
17
18
19
5
6
10
7
8
10
11
7
11
8
12
13
16
17
14
15
15
18
19
20
20
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
345
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
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371C07B00000010000000000000000000000001600000003C6080000000000058B1F400001C0040000001AC08C11E043DD0B70C1800A0033467640082802D3112A409D8203874B88868E2C0D9D1942408688002C8CA371080800E00002000010000200000400002000040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-bromo-4-phenyl-imidazo[1,5-a]quinoxaline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-bromo-4-phenylimidazo[1,5-a]quinoxaline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-bromo-4-phenylimidazo[1,5-a]quinoxaline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-bromanyl-4-phenyl-imidazo[1,5-a]quinoxaline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
8-bromo-4-phenyl-imidazo[1,5-a]quinoxaline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C16H10BrN3/c17-12-6-7-13-14(8-12)20-10-18-9-15(20)16(19-13)11-4-2-1-3-5-11/h1-10H
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OJVRTLOTCYQCCB-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.005809
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C16H10BrN3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
324.1747
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)N4C2=CN=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)Br)N4C2=CN=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
30.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.005809
20
0
0
0
0
0
0
0
1
1