15997213
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2.866
5.4641
9.8622
8.9904
3.732
3.732
4.5981
5.4641
8.9942
4.5981
2.866
4.5981
2.866
3.732
3.732
4.5981
2.866
5.4641
6.3301
6.3301
3.732
7.2241
7.2241
2.866
3.732
8.1301
8.1301
2
2.866
2
2.2554
2.654
4.8101
5.2087
5.2087
4.8101
2.654
2.2554
3.1215
3.52
4.3426
3.9441
3.176
2.3291
2.556
7.2169
7.2169
4.269
8.6659
1.4631
2.866
1.4631
-1
-3.5
-2.0275
-3.5241
0.5
2.5
-2
-0.5
-2.5242
1
1
2
2
-0.5
3.5
-1
4
-2.5
-1
-2
-2.5
-2.5347
-0.4653
-2
-3.5
-2.0208
-0.9792
-2.5
-4
-3.5
1.1077
0.4174
0.4174
1.1077
1.8923
2.5826
2.5826
1.8923
-0.3923
-1.0826
3.3923
4.0826
4.5369
4.31
3.4631
-3.1546
0.1546
-3.81
-0.6671
-2.19
-4.62
-3.81
8
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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
676
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
7
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB1000000000000000000000000000000000000003C6081000000000000814000001F00040000000C08C1980C33C083104000A902277277008200012502002988011864CA08603AC0DD91942188608400C8C9C71C88008E00008040000200000001008000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitro-quinazolin-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4-ethyl-1-piperazinyl)methyl]-3-(2-fluorophenyl)-6-nitro-4-quinazolinone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitroquinazolin-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-nitro-quinazolin-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4-ethylpiperazino)methyl]-3-(2-fluorophenyl)-6-nitro-quinazolin-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H22FN5O3/c1-2-24-9-11-25(12-10-24)14-20-23-18-8-7-15(27(29)30)13-16(18)21(28)26(20)19-6-4-3-5-17(19)22/h3-8,13H,2,9-12,14H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
CFFXRIUELQDINN-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
411.170668
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H22FN5O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
411.429483
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)[N+](=O)[O-])C(=O)N2C4=CC=CC=C4F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
85
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
411.170668
30
0
0
0
0
0
0
0
1
5