22108634
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4.6783
6.7619
5.2619
10.7619
4.6783
12.7619
12.2619
12.2619
11.2619
11.2619
9.7619
9.2619
9.2619
7.7619
8.2619
8.2619
6.2619
6.7619
6.7619
6.2619
5.2619
6.7619
3.732
3.732
6.2619
2.866
2.866
2
2
13.2368
13.2368
12.1542
12.8445
12.8445
12.1542
10.6793
11.3695
11.3695
10.6793
9.5719
9.5719
7.9519
7.9519
7.2368
7.2368
6.4519
5.7869
5.7869
7.2368
7.2368
2.866
2.866
1.4631
1.4631
6.4519
-0.7628
2.7626
1.8966
-2.4335
-2.3722
-2.4335
-3.2996
-1.5675
-3.2996
-1.5675
-2.4335
-1.5675
-3.2996
-2.4335
-1.5675
-3.2996
-1.5675
-0.7015
-2.4335
0.1645
-1.5675
1.0306
-1.0675
-2.0675
1.8966
-0.5675
-2.5675
-1.0675
-2.0675
-2.8321
-2.035
-3.9101
-3.5116
-1.3554
-0.9569
-3.5116
-3.9101
-0.9569
-1.3554
-1.0306
-3.8365
-1.0306
-3.8365
-1.1
-0.303
-2.9705
0.5631
-0.234
0.632
1.4291
0.0525
-3.1875
-0.7575
-2.3775
3.2996
8
8
8
8
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8
8
8
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8
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8
1
1
5
5
11
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
567
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30004000000000000000000000000001600000003C608000000000005801F400001E04000800000C08C1DE0430C9B3081208AC0324F24C0083F0A0610A3848983D3864980820B2E09191846008648000E8C80798C8000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidyl)phenyl]hex-5-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-5-(1,3-benzothiazol-2-yl)-6-[4-(1-piperidinyl)phenyl]-5-hexenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidin-1-ylphenyl)hex-5-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-5-(1,3-benzothiazol-2-yl)-6-(4-piperidinophenyl)hex-5-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H26N2O2S/c27-23(28)10-6-7-19(24-25-21-8-2-3-9-22(21)29-24)17-18-11-13-20(14-12-18)26-15-4-1-5-16-26/h2-3,8-9,11-14,17H,1,4-7,10,15-16H2,(H,27,28)/b19-17+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JXNAGQMUTYRMOX-HTXNQAPBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.171499
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H26N2O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
406.54044
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCN(CC1)C2=CC=C(C=C2)C=C(CCCC(=O)O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1CCN(CC1)C2=CC=C(C=C2)/C=C(\CCCC(=O)O)/C3=NC4=CC=CC=C4S3
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
406.171499
29
0
0
0
1
1
0
0
1
1