44142380
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4.6783
9.2619
5.0239
6.5636
3.732
5.2619
4.6783
3.732
6.2619
2.866
2.866
6.7619
6.7619
2
2
4.9889
7.7619
7.7619
8.2619
5.6103
5.2996
6.5618
5.6131
4.0239
9.7619
2.866
2.866
6.4519
6.4519
1.4631
1.4631
8.0719
8.0719
7.0628
5.4225
4.0249
3.4039
4.0228
9.2249
10.0719
10.2988
-2.9419
-2.1372
2.3292
2.8265
-1.6372
-2.1372
-1.3324
-2.6372
-2.1372
-1.1372
-3.1372
-3.0032
-1.2711
-1.6372
-2.6372
-0.3819
-3.0032
-1.2711
-2.1372
1.5191
0.5686
1.8265
3.1372
2.3309
-3.0032
-0.5172
-3.7572
-3.5401
-0.7342
-1.3272
-2.9472
-3.5401
-0.7342
1.4612
3.7272
2.9509
2.332
1.7109
-3.3132
-3.5401
-2.6932
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
517
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B300000000000000000000000000000016240000030600000000000004801FC00001E00000000000C0CC19E063F96D70C1440E813B477640802882D3532A009D8013E78C88C6E32C43D1A963920ACC01348A9A788ECFCCEA0000000000800004000000000100000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[2-[2-(4-methoxyphenyl)-3-benzofuranyl]ethynyl]-1-methylimidazole
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methylimidazole
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[2-[2-(4-methoxyphenyl)-1-benzofuran-3-yl]ethynyl]-1-methyl-imidazole
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
5-[2-[2-(4-methoxyphenyl)benzofuran-3-yl]ethynyl]-1-methyl-imidazole
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H16N2O2/c1-23-14-22-13-16(23)9-12-19-18-5-3-4-6-20(18)25-21(19)15-7-10-17(24-2)11-8-15/h3-8,10-11,13-14H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VBAYVERGSIAOKB-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.121178
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H16N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.36394
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CN1C=NC=C1C#CC2=C(OC3=CC=CC=C32)C4=CC=C(C=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
40.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
328.121178
25
0
0
0
0
0
0
0
1
1