53986282
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4.6783
12.7619
12.7619
13.7619
12.2619
10.7619
4.6783
11.2619
11.2619
9.7619
3.732
12.2619
5.2619
10.7619
4.9889
3.732
9.2619
9.2619
7.7619
12.2619
8.2619
8.2619
6.2619
6.7619
2.866
2.866
5.9674
12.7619
2
2
11.5719
11.3695
10.6793
12.1542
12.8445
10.2249
10.4519
11.2988
4.9684
4.3751
9.5719
9.5719
7.9519
7.9519
6.5719
6.4519
2.866
2.866
6.0953
6.5741
5.8396
1.4631
1.4631
13.3819
14.0719
-0.4864
-2.2798
-0.5477
1.1843
2.0504
-0.5477
1.123
-1.4138
0.3183
-0.5477
0.8183
0.3183
0.3183
-2.2798
2.0736
-0.1817
-1.4138
0.3183
-0.5477
-1.4138
-1.4138
0.3183
0.3183
-0.5477
1.3183
-0.6817
2.2798
1.1843
0.8183
-0.1817
-0.8768
0.9289
0.5304
-0.2923
0.1062
-1.9698
-2.8167
-2.5898
2.6932
2.1609
-1.9507
0.8552
-1.9507
0.8552
0.8552
-1.0847
1.9383
-1.3017
1.6731
2.4076
2.8864
1.1283
-0.4917
-2.2798
1.7213
8
8
8
8
3
8
8
8
8
8
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1
8
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8
1
1
7
7
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11
16
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29
13
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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
620
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B380040000000000000000000000000016000000030600000000000005801F400001E04000800000C28C1DE0432C9B30C1208AC0324F24C0083F0A0610A3848D83DB864980A20AAE091B1846008628000F8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2-[N-(2-carboxyethyl)-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C23H24N2O4S/c1-3-24-19-6-4-5-7-20(19)30-21(24)13-10-17-8-11-18(12-9-17)25(15-14-22(26)27)16(2)23(28)29/h4-13,16H,3,14-15H2,1-2H3,(H-,26,27,28,29)/p+1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BOJZYZQFIVRZSX-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.153503
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C23H25N2O4S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.5206
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)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)C=CC3=CC=C(C=C3)N(CCC(=O)O)C(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
110
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
425.153503
30
1
0
1
1
0
1
0
1
1