68297322
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12.2619
4.6783
9.2619
8.2619
4.6783
6.2619
8.2619
5.2619
7.7619
6.7619
6.7619
9.7619
3.732
3.732
7.7619
10.7619
2.866
2.866
11.2619
2
2
7.7619
6.4519
9.1793
9.8695
6.4519
8.0719
11.3445
10.6542
2.866
2.866
10.6793
11.3695
1.4631
1.4631
8.2988
7.4519
7.2249
-2.1651
0.3717
-0.433
1.299
-1.2377
-0.433
-0.433
-0.433
0.433
0.433
-1.299
-1.299
0.067
-0.933
-1.299
-1.299
0.567
-1.433
-2.1651
0.067
-0.933
2.1651
0.9699
-1.5111
-1.9096
-1.836
-1.836
-1.087
-0.6885
1.187
-2.053
-2.3771
-2.7756
0.377
-1.243
2.4751
2.702
1.8551
8
8
8
8
8
8
8
8
8
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8
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
347
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
6
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-[4-(3-bromopropoxy)-3-methoxy-phenyl]-1,3-benzothiazole
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-bromopropoxy)-3-methoxyphenyl]-1,3-benzothiazole
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-bromopropoxy)-3-methoxyphenyl]-1,3-benzothiazole
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-bromanylpropoxy)-3-methoxy-phenyl]-1,3-benzothiazole
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[4-(3-bromopropoxy)-3-methoxy-phenyl]-1,3-benzothiazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C17H16BrNO2S/c1-20-15-11-12(7-8-14(15)21-10-4-9-18)17-19-13-5-2-3-6-16(13)22-17/h2-3,5-8,11H,4,9-10H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
MZRKFWJOYGHNHF-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
377.008512
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C17H16BrNO2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
378.28344
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCCCBr
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)OCCCBr
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
377.008512
22
0
0
0
0
0
0
0
1
1