60673874
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255
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4.6783
6.7619
12.2619
10.7619
4.6783
5.2619
3.732
3.732
6.2619
9.7619
7.7619
10.7619
9.2619
9.2619
8.2619
8.2619
2.866
2.866
2
2
11.2619
6.8445
6.1542
11.3445
10.6542
9.5719
9.5719
7.9519
7.9519
2.866
2.866
1.4631
1.4631
12.5719
1.6038
-0.067
-0.933
-1.799
-0.0057
0.799
1.299
0.299
0.799
-0.067
-0.067
-0.067
0.799
-0.933
0.799
-0.933
1.799
-0.201
1.299
0.299
-0.933
1.0111
1.4096
0.1451
0.5436
1.336
-1.47
1.336
-1.47
2.419
-0.821
1.609
-0.011
-1.47
8
8
8
8
8
8
8
8
8
8
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8
8
8
8
1
1
5
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7
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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
357
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0483F8A0612A3848983D366C980E26B2E4B59B877828E4C011F8E80798C8A08E20000000000001004000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]acetic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H13NO3S/c18-16(19)9-11-5-7-12(8-6-11)20-10-15-17-13-3-1-2-4-14(13)21-15/h1-8H,9-10H2,(H,18,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KUZWEHWXXIUBPP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
299.061614
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H13NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
299.34432
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)CC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)CC(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
87.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
299.061614
21
0
0
0
0
0
0
0
1
1