60651621
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255
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4.6783
6.7619
11.2619
11.2619
4.6783
3.732
3.732
5.2619
6.2619
7.7619
2.866
2.866
2
2
8.2619
8.2619
9.7619
9.2619
9.2619
10.7619
6.8445
6.1542
2.866
2.866
1.4631
1.4631
7.9519
7.9519
9.5719
9.5719
11.8819
1.1708
-0.5
-1.366
0.366
-0.4387
0.866
-0.134
0.366
0.366
-0.5
1.366
-0.634
0.866
-0.134
0.366
-1.366
-0.5
0.366
-1.366
-0.5
0.5781
0.9766
1.986
-1.254
1.176
-0.444
0.903
-1.903
0.903
-1.903
-1.366
8
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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
344
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0483F8A0652A3848983D366CD80E26B2E4B59B877928E4C011F8F98798EC2CCE20000000000001004000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-(1,3-benzothiazol-2-ylmethoxy)benzoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H11NO3S/c17-15(18)10-5-7-11(8-6-10)19-9-14-16-12-3-1-2-4-13(12)20-14/h1-8H,9H2,(H,17,18)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
OPUHKKHAAHFKFD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
285.045964
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H11NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
285.31774
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)COC3=CC=C(C=C3)C(=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)C(=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
285.045964
20
0
0
0
0
0
0
0
1
1