66911330
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4.6783
9.2619
8.2619
4.6783
6.2619
5.2619
8.2619
7.7619
6.7619
3.732
3.732
6.7619
7.7619
9.7619
10.7619
2.866
2.866
2
2
11.2619
11.2619
12.2619
12.2619
12.7619
7.7619
6.4519
6.4519
8.0719
9.1793
9.8695
2.866
2.866
1.4631
1.4631
10.9519
10.9519
12.5719
12.5719
13.3819
8.2988
7.4519
7.2249
0.3717
-0.433
1.299
-1.2377
-0.433
-0.433
-0.433
0.433
0.433
0.067
-0.933
-1.299
-1.299
-1.299
-1.299
0.567
-1.433
0.067
-0.933
-0.433
-2.1651
-0.433
-2.1651
-1.299
2.1651
0.9699
-1.836
-1.836
-1.5111
-1.9096
1.187
-2.053
0.377
-1.243
0.1039
-2.702
0.1039
-2.702
-1.299
2.4751
2.702
1.8551
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
415
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D26A2E4B19B86382AE4C011EAE807B0D0320E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-benzyloxy-3-methoxy-phenyl)-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3-methoxy-4-phenylmethoxy-phenyl)-1,3-benzothiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(4-benzoxy-3-methoxy-phenyl)-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H17NO2S/c1-23-19-13-16(21-22-17-9-5-6-10-20(17)25-21)11-12-18(19)24-14-15-7-3-2-4-8-15/h2-13H,14H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XUHRMEWIRLJODR-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
347.098
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H17NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
347.43018
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCC4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
347.098
25
0
0
0
0
0
0
0
1
1