54172093
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4.6783
11.2619
11.2619
4.6783
9.2619
5.2619
3.732
6.2619
9.7619
8.2619
4.9889
3.732
6.7619
6.7619
7.7619
7.7619
9.7619
2.866
9.2619
2.866
4.3211
10.7619
2
2
9.2619
10.7619
9.7619
11.2619
10.7619
10.0719
5.5359
5.3715
6.4519
6.4519
8.0719
8.0719
2.866
9.7988
8.9519
8.7249
2.866
4.7826
3.907
3.8596
1.4631
1.4631
8.6419
11.0719
9.4519
11.8819
11.0719
11.8819
-0.7555
1.7813
0.0493
0.854
0.0493
0.0493
0.5493
0.0493
0.9153
0.0493
1.8045
-0.4507
-0.8168
0.9153
-0.8168
0.9153
-0.8168
1.0493
1.7813
-0.9507
2.5488
0.9153
0.5493
-0.4507
-1.6828
-0.8168
-2.5488
-1.6828
-2.5488
0.3784
1.5125
2.2924
-1.3537
1.4522
-1.3537
1.4522
1.6693
2.0913
2.3182
1.4713
-1.5707
2.9629
3.0103
2.1348
0.8593
-0.7607
-1.6828
-0.2798
-3.0858
-1.6828
-3.0858
1.7813
8
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1
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
545
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83DB864980A20E2E091B1846008608000F8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]-phenyl-amino]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-(N-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)phenyl]anilino)propionic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C24H22N2O2S/c1-3-25-21-11-7-8-12-22(21)29-23(25)18-13-15-20(16-14-18)26(17(2)24(27)28)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3/p+1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
NMBOWWQNCRGBFS-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
6.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.148024
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C24H23N2O2S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.51662
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
72.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
403.148024
29
1
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0
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0
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