81422
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
31
33
8
8
8
7
7
7
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
1
1
2
3
5
5
6
7
7
7
8
8
9
9
10
10
11
11
12
13
14
14
15
15
16
16
17
17
18
19
2
3
4
8
29
28
6
11
14
15
30
31
9
10
12
20
13
21
12
13
22
23
16
17
18
19
18
24
19
25
26
27
1
1
2
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
2
1
1
1
2
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
31
3.732
3.732
4.732
2.732
3.732
2.866
2.866
3.732
2.866
4.5981
3.732
2.866
4.5981
2.866
2.866
2
3.732
2
3.732
2.3291
5.135
2.3291
5.135
1.4631
4.269
1.4631
4.269
5.042
4.269
2.3291
3.403
3.75
4.75
3.75
3.75
-0.25
-0.75
-4.75
2.75
2.25
2.25
0.75
1.25
1.25
-1.75
-3.75
-2.25
-2.25
-3.25
-3.25
2.56
2.56
0.94
0.94
-1.94
-1.94
-3.56
-3.56
4.2869
5.06
-5.06
-5.06
8
8
8
8
8
8
8
8
8
8
8
8
8
8
9
10
11
11
14
14
15
15
16
17
9
10
12
13
12
13
16
17
18
19
18
19
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
355
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0733000000000004000000000000000000000000000306000000000000000014000001C0118080000080881100030C080400000820024424000820000200200888C0000648808202280919180201060900008C8071000000000008000000000000001000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-aminophenyl)azophenyl]arsonic acid
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-aminophenyl)azophenyl]arsonic acid
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(4-aminophenyl)diazenyl]phenyl]arsonic acid
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-[(4-aminophenyl)diazenyl]phenyl]arsonic acid
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
[4-(4-aminophenyl)azophenyl]arsonic acid
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H12AsN3O3/c14-10-3-7-12(8-4-10)16-15-11-5-1-9(2-6-11)13(17,18)19/h1-8H,14H2,(H2,17,18,19)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
DOEADYYICZVJDD-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
321.009463
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H12AsN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
321.16358
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[As](=O)(O)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[As](=O)(O)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
108
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
321.009463
19
0
0
0
0
0
0
0
1
2