6092722
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4.6783
6.2619
7.7619
4.6783
6.2619
6.7619
5.2619
6.2619
6.7619
3.732
3.732
7.7619
2.866
2.866
6.7619
8.2619
8.2619
2
2
9.2619
9.2619
9.7619
7.2368
7.2368
5.7869
5.7869
6.4519
2.866
2.866
7.9519
7.9519
1.4631
1.4631
9.5719
9.5719
10.3819
6.5719
-0.3298
2.3296
1.4636
-1.9392
-1.1345
-0.2685
-1.1345
0.5976
-2.0005
-0.6345
-1.6345
-2.0005
-0.1345
-2.1345
1.4636
-2.8665
-1.1345
-0.6345
-1.6345
-2.8665
-1.1345
-2.0005
-0.667
0.1301
0.9961
0.199
-2.5375
0.4855
-2.7545
-3.4035
-0.5976
-0.3245
-1.9445
-3.4035
-0.5976
-2.0005
2.8665
8
8
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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
417
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
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
00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0030C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-phenyl-4-pentenoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-phenylpent-4-enoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(E)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C18H15NO2S/c20-17(21)11-10-14(12-13-6-2-1-3-7-13)18-19-15-8-4-5-9-16(15)22-18/h1-9,12H,10-11H2,(H,20,21)/b14-12+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
QSKLWVPYSFWSLQ-WYMLVPIESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.08235
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C18H15NO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.3822
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C(C=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
78.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
309.08235
22
0
0
0
1
1
0
0
1
1