56401173
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6.7619
4.6783
6.7619
4.6783
7.2619
6.7619
6.2619
6.2619
6.2619
6.7619
3.732
3.732
5.2619
6.2619
6.7619
5.2619
5.2619
6.2619
4.7619
2.866
2.866
2
2
6.7619
7.2368
7.2368
5.7869
5.7869
7.3819
5.7869
5.7869
7.3819
4.9519
4.9519
4.1419
2.866
2.866
1.4631
1.4631
4.6962
4.6349
-0.5
3.0254
-4.8301
-2.232
-1.366
2.0981
0.366
1.232
4.3301
3.3301
3.8301
-3.0981
2.9641
2.0981
0.366
3.8301
1.232
4.8301
2.8301
4.3301
3.3301
-3.9641
-2.6306
-1.8335
-0.9675
-1.7646
1.232
-2.6996
-3.4966
2.9641
2.635
-0.1709
1.232
5.4501
2.2101
4.6401
3.0201
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
489
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B200044000000000000000000000000016000000030600000000000005801F400001E06000000000C0EA1DE0230C7B2081408B4072462440083F8A0612A3848983C366C980CA6A2E4B19BC63828E4C011E8E80F90C0100E00000100000001000000020000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy]butanenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenoxy]butanenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]phenoxy]butanenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloranyl-ethenyl]phenoxy]butanenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[3-[(E)-2-(1,3-benzothiazol-2-yl)-2-chloro-vinyl]phenoxy]butyronitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H15ClN2OS/c20-16(19-22-17-8-1-2-9-18(17)24-19)13-14-6-5-7-15(12-14)23-11-4-3-10-21/h1-2,5-9,12-13H,3-4,11H2/b16-13+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
FQDAPRNSFJGFRW-DTQAZKPQSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.059362
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H15ClN2OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.8532
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)OCCCC#N)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=CC=C3)OCCCC#N)/Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
74.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
354.059362
24
0
0
0
1
1
0
0
1
1