66830862
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4.6783
8.5458
6.8994
4.6783
5.9674
4.9889
6.2781
7.2566
3.732
5.2619
3.732
7.9244
2.866
7.5673
6.2619
2.866
2
2
5.988
6.5812
4.9684
4.3751
6.2575
5.6643
7.064
7.463
8.3385
8.3859
2.866
6.2619
6.8819
6.2619
2.866
1.4631
1.4631
8.7384
-2.7369
2.3428
2.8809
-1.1274
0.0293
-0.1769
0.9799
1.1861
-1.4321
-1.9321
-2.4321
0.4418
-0.9321
2.1366
-1.9321
-2.9321
-1.4321
-2.4321
-0.5903
-0.058
0.4428
-0.0895
1.5995
1.0672
0.5968
0.0277
-0.0197
0.8558
-0.3121
-2.5521
-1.9321
-1.3121
-3.5521
-1.1221
-2.7421
2.9321
8
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1
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
298
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E072300040000000000000000000000000016000000030000000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A3848D83D3864980820B2E09191846008648000E8C8079811020C00000000000001000000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C14H17NO2S/c1-10(14(16)17)6-5-9-15-11(2)18-13-8-4-3-7-12(13)15/h3-4,7-8,10H,5-6,9H2,1-2H3/p+1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GJJOOMQKSKYJDR-UHFFFAOYSA-O
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.105825
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C14H18NO2S+
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.36322
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
69.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
264.105825
18
1
0
1
0
0
0
0
1
1