2947791
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4.6783
12.7619
10.7619
4.6783
7.2619
11.2619
11.2619
12.2619
12.2619
9.7619
9.2619
9.2619
7.7619
8.2619
8.2619
6.7619
6.2619
5.2619
3.732
3.732
2.866
2.866
2
2
6.7619
10.6793
11.3695
11.3695
10.6793
12.1542
12.8445
12.8445
12.1542
9.5719
9.5719
7.9519
7.9519
6.4519
2.866
2.866
1.4631
1.4631
0.8047
-0.866
-0.866
-0.8047
1.732
0
-1.732
0
-1.732
-0.866
-1.732
0
-0.866
-1.732
0
-0.866
0
0
0.5
-0.5
1
-1
0.5
-0.5
0.866
-1.9441
-2.3426
0.6106
0.2121
-2.3426
-1.9441
0.2121
0.6106
-2.269
0.5369
-2.269
0.5369
-1.403
1.62
-1.62
0.81
-0.81
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
528
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B20004000000000000000000000000001600000003C608000000000005801F400001E04000000000C08E1DE0630C1B3081408B40724624400A3F0A0610A3848983C3864980AA0A2E09191872008608000F8C8071080000E08000000000001001000000000000200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)prop-2-enenitrile
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-[4-(4-morpholinyl)phenyl]-2-propenenitrile
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(4-morpholin-4-ylphenyl)prop-2-enenitrile
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-(1,3-benzothiazol-2-yl)-3-(4-morpholinophenyl)acrylonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C20H17N3OS/c21-14-16(20-22-18-3-1-2-4-19(18)25-20)13-15-5-7-17(8-6-15)23-9-11-24-12-10-23/h1-8,13H,9-12H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
NMOHFZAGATWFCV-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.109233
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C20H17N3OS
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.43348
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1COCCN1C2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
77.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
347.109233
25
0
0
0
1
0
1
0
1
1