61706154
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4.6783
6.7619
5.2619
6.7619
4.6783
6.7619
7.7619
6.2619
8.2619
7.7619
6.2619
6.2619
6.7619
5.2619
6.2619
3.732
3.732
2.866
2.866
2
2
7.0719
7.6542
8.3445
5.7869
5.7869
8.7368
8.7368
8.3445
7.6542
5.7869
5.7869
6.8445
6.1542
7.2368
7.2368
2.866
2.866
6.4519
1.4631
1.4631
3.6043
-3.2626
-2.3966
1.9335
1.9948
0.2015
0.2015
1.0675
1.0675
1.9335
-0.6645
2.7996
-1.5306
2.7996
-2.3966
3.2996
2.2996
3.7996
1.7996
3.2996
2.2996
-0.3355
-0.4091
-0.0106
1.466
0.669
0.669
1.466
2.1456
2.5441
-0.266
-1.0631
3.0116
3.4101
-1.9291
-1.132
4.4196
1.1796
-3.7996
3.6096
1.9896
8
8
8
8
3
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8
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1
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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
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000D08C1D60430C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C80798D9228E00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propionic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C16H20N2O2S/c19-16(20)8-7-12-4-3-9-18(10-12)11-15-17-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,20)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HZMSTYFUAWPQFY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
0.6
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
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=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