53481942
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255
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2.3572
8.0641
6.2902
6.2781
3.5998
3.0162
6.2781
5.4121
7.1441
4.546
4.546
5.4121
7.1441
7.1881
3.5998
5.396
6.2781
7.1961
6.2941
8.0102
3.2892
6.2781
7.1441
8.0102
5.4121
3.957
2.3107
7.1441
3.6464
2
2.6678
8.9282
5.4222
7.7547
7.3562
5.4121
7.7214
4.8555
8.5471
5.7412
8.5471
5.7221
4.8751
5.1021
4.5637
1.8966
6.5241
7.1441
7.7641
4.0604
1.3933
8.6161
9.4639
9.2402
5.7302
4.8841
5.1143
-4.1398
3.0122
4.0363
-0.033
1.2718
0.467
0.967
1.467
-0.533
-0.033
0.967
-0.533
-1.533
1.4739
-0.3377
2.5086
-2.033
2.5155
3.0363
-2.033
-1.2882
-3.033
-3.533
-3.033
-1.533
-2.0325
-1.4944
-4.533
-2.983
-2.445
-3.1892
2.5088
4.533
-0.6406
0.0497
-1.153
1.1577
2.8123
-1.723
-3.343
-3.343
-0.996
-1.223
-2.0699
-1.9046
-1.033
-4.533
-5.153
-4.533
-3.4445
-2.5728
1.9731
2.1968
3.0446
5.0711
4.8409
3.9948
8
8
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8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
645
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B31000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EE040030200124000C080060400248000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[(2,4-dimethylphenyl)methyl]-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-(2,4-dimethylbenzyl)-3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H24FN3O2/c1-16-5-6-19(17(2)11-16)14-31-15-22-26(18-7-9-20(28)10-8-18)29-30-27(22)21-12-24(32-3)25(33-4)13-23(21)31/h5-13,15H,14H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DCGNYIXSTGLGSD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
441.185255
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H24FN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
441.496763
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC(=C(C=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
49.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
441.185255
33
0
0
0
0
0
0
0
1
1