38283
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11
15
11
20
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17
6
7
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7
10
29
11
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12
37
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14
41
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53
1
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3
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6
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10
29
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1
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11
30
3
1
15
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44
3
1
1
5
255
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5.4641
4.5981
2.866
2.866
6.8301
7.3301
6.3301
7.6962
5.9641
8.1962
5.4641
9.0622
9.9282
9.0622
4.5981
4.5981
3.732
3.732
5.4641
3.732
5.4641
4.5981
2.866
2
3.732
2
3.732
2.866
7.9312
5.7291
8.0062
8.2331
7.3862
6.2741
5.4272
5.6541
8.1962
9.6822
9.0622
8.4422
9.6182
10.4651
10.2382
4.5981
3.1951
6.001
6.001
4.5981
1.4631
4.269
1.4631
4.269
2.866
1.817
3.317
-1.683
2.317
4.183
3.317
3.317
4.683
4.683
2.817
2.817
3.317
2.817
4.317
1.317
0.317
1.817
-0.183
-0.183
-1.183
-1.183
-1.683
-2.683
-3.183
-3.183
-4.183
-4.183
-4.683
3.918
3.918
4.1461
4.993
5.22
5.22
4.993
4.1461
2.197
4.317
4.937
4.317
2.28
2.507
3.3539
2.167
0.127
0.127
-1.493
-2.303
-2.873
-2.873
-4.493
-4.493
-5.303
3
3
3
8
8
8
8
8
8
8
8
8
8
8
8
6
7
15
16
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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
634
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07A3000000000000000000000001800000000000000306000000000000000014000001E00000000000F14A19802320E80000400980620D208000208002020000888010608880CA63284311A823820A4C01108A80FC8C0B00F80000100000000000000020000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxylic acid [cyano-(3-phenoxyphenyl)methyl] ester
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
[cyano-(3-phenoxyphenyl)methyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid [cyano-(3-phenoxyphenyl)methyl] ester
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21(15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FJDPATXIBIBRIM-UHFFFAOYSA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
375.183444
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H25NO3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
375.4602
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
59.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
375.183444
28
3
0
3
0
0
0
0
1
1