2460667
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7.4888
5.7567
2.181
4.7861
7.4888
5.7567
4.8907
3.9771
3.308
5.7567
4.8907
3.808
3.4013
6.6227
6.6227
2.4067
3.989
5.7567
4.8907
2
3.5823
2.5878
6.3673
5.9688
2.0423
4.6056
4.3537
1.3834
3.9467
-3.6783
-4.6783
4.6783
0.8162
-1.6783
-1.6783
-2.1783
-0.585
0.1581
-0.6783
-0.1783
1.0241
1.9377
-2.1783
-3.1783
2.0422
2.7467
-3.6783
-3.1783
2.9558
3.6602
3.7648
-0.786
-0.0957
1.5406
2.6819
-3.4883
3.0206
4.1618
8
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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
506
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
000003718073B00006000000000000000000000000016000000030400000000000000001C000001E02080000000C02C19A24300082000440AA02317310009200002C05001A8821B80ED84A66B281B739DB310064CE0198A98798C8208E04000000000000000800000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridazin-3-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-pyridazinone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridazin-3-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4,5-bis(chloranyl)-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridazin-3-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4,5-dichloro-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]pyridazin-3-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C13H7Cl3N4O2/c14-8-3-1-7(2-4-8)12-19-18-10(22-12)6-20-13(21)11(16)9(15)5-17-20/h1-5H,6H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JZLIRWOEBPNNEI-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
2.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
355.963459
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C13H7Cl3N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
357.57928
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC=C1C2=NN=C(O2)CN3C(=O)C(=C(C=N3)Cl)Cl)Cl
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
C1=CC(=CC=C1C2=NN=C(O2)CN3C(=O)C(=C(C=N3)Cl)Cl)Cl
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
71.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
355.963459
22
0
0
0
0
0
0
0
1
1