6408797
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2
5.4641
4.5981
4.5981
5.4641
6.3301
5.4641
6.3301
4.5981
4.5981
5.4641
6.3301
6.3301
7.2241
5.4641
7.2241
3.732
5.4641
8.1301
8.1301
4.5981
4.5981
3.732
3.732
2.866
2.866
4.0611
6.8671
6.8671
7.2169
7.2169
3.422
3.1951
4.042
4.8441
5.4641
6.0841
8.6659
8.6659
5.135
3.732
3.732
2.3291
4.5
2.5
0
1
-1.5
0
-0.5
1
-3
-2
-3.5
-2
-3
-0.5347
1.5
1.5347
-3.5
-4.5
-0.0208
1.0208
3
4
2.5
4.5
3
4
-1.69
-1.69
-3.31
-1.1546
2.1546
-2.9631
-3.81
-4.0369
-4.5
-5.12
-4.5
-0.3329
1.3329
4.31
1.88
5.12
2.69
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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
453
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B21000000000000000000000000000000000000003C60C1000000000000B1F400001F00080000000C0C819E083286D0000400A20324624000920C00202000189820264C980C26A284B19B8AB820E4C81108E807B0C0F00EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3,4-dimethylphenyl)-4-(4-fluorophenoxy)phthalazine
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3,4-dimethylphenyl)-4-(4-fluorophenoxy)phthalazine
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3,4-dimethylphenyl)-4-(4-fluorophenoxy)phthalazine
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3,4-dimethylphenyl)-4-(4-fluoranylphenoxy)phthalazine
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
1-(3,4-dimethylphenyl)-4-(4-fluorophenoxy)phthalazine
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H17FN2O/c1-14-7-8-16(13-15(14)2)21-19-5-3-4-6-20(19)22(25-24-21)26-18-11-9-17(23)10-12-18/h3-13H,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AMSICTBPOKJIPM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.132491
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H17FN2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.381583
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)OC4=CC=C(C=C4)F)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=C(C=C(C=C1)C2=NN=C(C3=CC=CC=C32)OC4=CC=C(C=C4)F)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
35
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
344.132491
26
0
0
0
0
0
0
0
1
1