4482977
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255
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6.3301
4.5981
2
3.732
4.5981
4.5981
3.732
5.4641
5.4641
3.732
5.4641
3.732
5.4641
4.5981
6.3301
4.5981
2.866
3.732
6.3301
4.5981
5.4641
3.732
4.5981
3.732
3.1951
6.001
3.1951
6.001
6.8671
4.0611
6.8671
4.0611
5.4641
3.422
3.1951
4.042
0.5
-3.5
0
3
0.5
-0.5
1
1
2
-1
-1
-2
-2
-2.5
2.5
2.5
0.5
2
3.5
3.5
4
-4
1.35
0.38
-0.69
-0.69
-2.31
-2.31
2.19
2.19
3.81
3.81
4.62
-3.4631
-4.31
-4.5369
3
8
8
8
8
8
8
8
8
8
8
8
8
5
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
454
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C07B3000000000000000000000000000000000000000306000000000000000014000001E00000000000D048198023206800004009806A05200000208002420000888010608C80CA63284351A80312024C01108A98F88C8F08EA0000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[1-(4-methoxyphenyl)-2-oxo-2-phenyl-ethyl]propanedinitrile
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[1-(4-methoxyphenyl)-2-oxo-2-phenylethyl]propanedinitrile
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[1-(4-methoxyphenyl)-2-oxo-2-phenylethyl]propanedinitrile
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[1-(4-methoxyphenyl)-2-oxidanylidene-2-phenyl-ethyl]propanedinitrile
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[2-keto-1-(4-methoxyphenyl)-2-phenyl-ethyl]malononitrile
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H14N2O2/c1-22-16-9-7-13(8-10-16)17(15(11-19)12-20)18(21)14-5-3-2-4-6-14/h2-10,15,17H,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
SDBMKCYYZJIOSI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.105528
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H14N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.31596
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC=C(C=C1)C(C(C#N)C#N)C(=O)C2=CC=CC=C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC=C(C=C1)C(C(C#N)C#N)C(=O)C2=CC=CC=C2
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
73.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
290.105528
22
1
0
1
0
0
0
0
1
2