69693021
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255
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4.6783
10.7619
6.7619
5.2619
4.6783
6.2619
6.7619
6.7619
5.2619
7.7619
8.2619
8.2619
3.732
3.732
6.2619
9.2619
9.2619
9.7619
2.866
2.866
2
2
11.2619
12.2619
12.7619
12.7619
13.7619
13.7619
14.2619
6.8819
6.1793
6.8695
7.2368
7.2368
7.9519
7.9519
9.5719
9.5719
2.866
2.866
1.4631
1.4631
10.6793
11.3695
6.4519
12.4519
12.4519
14.0719
14.0719
14.8819
0.5363
-1.1345
2.3296
1.4636
-1.0732
-0.2685
-1.1345
0.5976
-0.2685
-1.1345
-0.2685
-2.0005
0.2315
-0.7685
1.4636
-0.2685
-2.0005
-1.1345
0.7315
-1.2685
0.2315
-0.7685
-2.0005
-2.0005
-1.1345
-2.8665
-1.1345
-2.8665
-2.0005
-0.2685
-1.3466
-1.7451
0.199
0.9961
0.2685
-2.5375
0.2685
-2.5375
1.3515
-1.8885
0.5415
-1.0785
-2.2126
-2.6111
2.8665
-0.5976
-3.4035
-0.5976
-3.4035
-2.0005
8
8
8
8
3
8
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8
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8
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8
8
8
8
8
1
1
5
5
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10
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28
9
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9
14
7
11
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
516
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000800000D0CA1DE0230CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B867828E4C011E8E807BCC8F08E20000000000001004000000000000200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)butanoic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)butanoic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)butyric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H21NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21)29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-13,19H,14-16H2,(H,26,27)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SSKAUZMJVRKELF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
403.124215
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H21NO3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
403.49344
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(CC(=O)O)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(CC(=O)O)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
87.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
403.124215
29
1
0
1
0
0
0
0
1
2