21003432
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2.866
2
3.366
2.366
8.1282
8.1282
4.5981
4.5981
3.732
4.5981
3.732
5.4641
5.4641
3.732
4.5981
4.5981
5.4641
5.4641
3.732
5.4641
6.358
3.732
6.358
7.2641
7.2641
3.732
5.4641
4.5981
2.866
8.9962
8.1244
3.52
3.1215
6.0747
5.6762
5.6762
6.0747
3.1215
3.52
3.1951
6.001
6.3509
6.3509
6.001
4.5981
9.3041
9.5343
8.6882
8.7443
8.122
7.5044
-4.5121
3.9879
4.354
2.6219
1.4638
3.5121
0.4879
-1.5121
1.9879
3.4879
-0.0121
-0.0121
-1.0121
-1.0121
1.4879
-2.5121
1.9879
2.9879
-3.0121
-3.0121
1.4533
2.9879
3.5226
1.9671
3.0087
-4.0121
-4.0121
-4.5121
3.4879
1.9604
4.5121
0.5705
-0.1197
-0.1197
0.5705
-1.5947
-0.9044
-0.9044
-1.5947
-2.7021
-2.7021
0.8333
4.1426
-4.3221
-5.1321
1.4223
2.2684
2.4986
4.5145
5.1321
4.5097
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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
594
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
9
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB1800400000000000000000000000000000000003C7881000000000000B1F400001F02000000000C0EC19F3633F6F7081400A003266264008288292127A00998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E20400102020240004080020404048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-[4-(3-chlorophenyl)piperazino]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
VFYGQJQWTOBMMY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
452.122688
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H20ClF3N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
452.85731
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)Cl)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
50.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
452.122688
31
0
0
0
0
0
0
0
1
1