65053864
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255
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4.6783
6.7619
5.2619
6.7619
4.6783
6.7619
6.2619
7.7619
7.7619
8.2619
6.2619
6.2619
5.2619
6.7619
3.732
3.732
2.866
2.866
2
2
6.1419
5.7869
5.7869
7.6542
8.3445
8.3445
7.6542
8.7368
8.7368
6.8819
7.2988
7.0719
6.2249
6.4519
2.866
2.866
1.4631
1.4631
2.7383
-2.3966
-1.5306
1.0675
1.1288
-0.6645
0.2015
-0.6645
1.0675
0.2015
1.9335
-1.5306
1.9335
2.7996
2.4335
1.4335
2.9335
0.9335
2.4335
1.4335
-0.6645
0.6
-0.197
-1.2751
-0.8766
1.2796
1.6781
-0.197
0.6
1.9335
2.4896
3.3365
3.1096
-2.9335
3.5535
0.3135
2.7435
1.1235
8
8
8
8
3
3
8
8
8
8
8
8
1
1
5
5
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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
366
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8079811020C00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1,3-benzothiazol-2-yl)ethyl]piperidine-3-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
1-[1-(1,3-benzothiazol-2-yl)ethyl]nipecotic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C15H18N2O2S/c1-10(17-8-4-5-11(9-17)15(18)19)14-16-12-6-2-3-7-13(12)20-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,19)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YVHZGSNUXHVVEV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
290.108899
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C15H18N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
290.38062
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1=NC2=CC=CC=C2S1)N3CCCC(C3)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
290.108899
20
2
0
2
0
0
0
0
1
1