68297126
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7.7619
4.6783
8.2619
9.2619
4.6783
8.2619
7.7619
7.7619
6.2619
7.7619
6.7619
5.2619
8.2619
6.7619
8.2619
3.732
3.732
7.7619
2.866
2.866
2
2
9.7619
8.7368
8.7368
7.2869
7.2869
7.2869
7.2869
6.4519
6.4519
8.7368
8.7368
8.0719
2.866
2.866
1.4631
1.4631
9.2249
10.0719
10.2988
3.5311
-1.7264
-0.799
-2.5311
-3.3358
0.933
0.067
1.799
-2.5311
-1.6651
-1.6651
-2.5311
-2.5311
-3.3971
2.6651
-2.0311
-3.0311
-3.3971
-1.5311
-3.5311
-2.0311
-3.0311
-3.3971
0.5345
1.3315
0.4655
-0.3315
2.1976
1.4005
-1.1281
-3.934
2.2665
3.0636
-3.934
-0.9111
-4.1511
-1.7211
-3.3411
-3.7071
-3.934
-3.0871
8
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2
2
5
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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
360
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07A300040100000000000000000000000016000000030600000000000005801F400001E04400000014C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36ECB80D26A2E4B19B86382AE4C011EAE807B0D0120E20000100000041004000020000008200000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(4-bromobutoxy)-4-methoxy-phenyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(4-bromobutoxy)-4-methoxyphenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(4-bromobutoxy)-4-methoxyphenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(4-bromanylbutoxy)-4-methoxy-phenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[3-(4-bromobutoxy)-4-methoxy-phenyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C18H18BrNO2S/c1-21-15-9-8-13(12-16(15)22-11-5-4-10-19)18-20-14-6-2-3-7-17(14)23-18/h2-3,6-9,12H,4-5,10-11H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FLYOKPWWFMZAGE-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
391.024162
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C18H18BrNO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
392.31002
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCBr
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OCCCCBr
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
391.024162
23
0
0
0
0
0
0
0
1
1