63137566
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4.6783
9.1279
9.9939
6.7619
4.6783
8.2619
7.7619
7.7619
6.7619
6.2619
9.1279
9.1279
6.2619
9.1279
5.2619
3.732
3.732
2.866
2.866
2
2
7.6542
8.3445
8.3445
7.6542
6.1793
6.8695
5.7869
5.7869
9.34
9.7385
6.8445
6.1542
9.7479
9.1279
8.5079
9.6648
2.866
2.866
1.4631
1.4631
2.0758
-1.961
-0.461
0.405
0.4663
-0.461
-1.327
0.405
-1.327
-0.461
0.039
-0.961
1.271
1.039
1.271
1.771
0.771
2.271
0.271
1.771
0.771
-1.9376
-1.5391
0.6171
1.0156
-1.5391
-1.9376
-0.0625
-0.8596
-0.5436
0.1466
1.4831
1.8816
1.039
1.659
1.039
-2.271
2.891
-0.349
2.081
0.461
8
8
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3
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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
393
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
00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000E08C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8079811020F00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-3-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpiperidine-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-nipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H20N2O2S/c1-2-16(15(19)20)8-5-9-18(11-16)10-14-17-12-6-3-4-7-13(12)21-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
XTBJGHHGKZUMGR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
304.124549
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C16H20N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
304.4072
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
81.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
304.124549
21
1
0
1
0
0
0
0
1
1