58291247
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4.6783
9.2619
9.2619
4.6783
6.2619
5.2619
3.732
3.732
6.7619
6.7619
8.2619
7.7619
7.7619
2.866
2.866
2
2
10.7619
9.7619
11.2619
11.2619
12.7619
12.2619
12.2619
13.7619
14.2619
6.4519
6.4519
8.0719
8.0719
2.866
2.866
1.4631
1.4631
10.9519
10.9519
12.5719
12.5719
14.0719
13.9519
14.8819
1.1708
0.366
-1.366
-0.4387
0.366
0.366
0.866
-0.134
1.232
-0.5
0.366
1.232
-0.5
1.366
-0.634
0.866
-0.134
-0.5
-0.5
0.366
-1.366
-0.5
0.366
-1.366
-0.5
-1.366
1.769
-1.0369
1.769
-1.0369
1.986
-1.254
1.176
-0.444
0.903
-1.903
0.903
-1.903
0.0369
-1.903
-1.366
8
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
494
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0030CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B863B28E4C011E8E98798D8328E6000000000000100C000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[4-(1,3-benzothiazol-2-yl)phenyl] 4-vinylbenzoate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-ethenylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[4-(1,3-benzothiazol-2-yl)phenyl] 4-ethenylbenzoate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-vinylbenzoic acid [4-(1,3-benzothiazol-2-yl)phenyl] ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H15NO2S/c1-2-15-7-9-17(10-8-15)22(24)25-18-13-11-16(12-14-18)21-23-19-5-3-4-6-20(19)26-21/h2-14H,1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
AUKZVUVTORIQPU-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
357.08235
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H15NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
357.425
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C=CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
67.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
357.08235
26
0
0
0
0
0
0
0
1
1