3613039
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
16
8
8
8
8
7
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
3
-1
5
-1
9
1
10
1
1
2
2
3
4
5
6
7
7
7
8
8
9
10
11
11
12
14
14
15
16
16
17
17
18
18
19
19
20
21
22
23
22
13
14
9
9
10
10
11
13
24
12
13
15
20
12
16
17
15
18
19
22
25
23
26
21
27
20
28
21
29
23
30
1
1
1
1
2
1
2
1
1
1
1
2
1
1
2
1
1
2
1
1
2
1
2
1
2
1
2
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
2
7.1279
10.1279
8.6279
8.6279
10.1279
5.5443
5.5443
9.1279
9.1279
4.5981
4.5981
6.1279
7.6279
8.6279
3.732
3.732
7.1279
9.1279
8.6279
7.6279
2.866
2.866
5.7369
3.732
3.732
6.5079
9.7479
7.3179
2.3291
2.468
1.468
1.468
2.3341
-2.8621
-1.9961
2.2728
0.6633
1.468
-1.9961
1.968
0.968
1.468
0.602
0.602
2.468
0.468
-0.264
-0.264
-1.13
-1.13
1.968
0.968
2.8621
3.088
-0.152
-0.264
-0.264
-1.667
0.658
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
8
8
11
11
12
14
14
15
16
17
18
19
20
22
11
13
12
13
12
16
17
15
18
19
22
23
21
20
21
23
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
474
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
000003718073B80040100000000000000000000000016000000030600000000000005801F400001C0454000001A80881560031D1B6D9D008A1012462670082D22DE11AB429993C3074BA8868A2E0D9D194200868900248CA37100000000004200005000120000840000A000240000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-bromo-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-bromo-2-[(2,4-dinitrophenyl)thio]-1H-benzimidazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-bromo-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-bromanyl-2-(2,4-dinitrophenyl)sulfanyl-1H-benzimidazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
6-bromo-2-[(2,4-dinitrophenyl)thio]-1H-benzimidazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H7BrN4O4S/c14-7-1-3-9-10(5-7)16-13(15-9)23-12-4-2-8(17(19)20)6-11(12)18(21)22/h1-6H,(H,15,16)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JDADTKFTZRPNOW-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.937138
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H7BrN4O4S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
395.18808
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3)Br
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC2=NC3=C(N2)C=C(C=C3)Br
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
146
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
393.937138
23
0
0
0
0
0
0
0
1
2