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255
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10.6766
7.1962
7.1962
5.4641
3.732
10.6882
11.5942
5.4641
4.5981
4.5981
3.732
6.3301
6.3301
2.866
7.1962
2.866
8.0622
2
8.0622
8.9282
9.7942
9.7942
8.9282
10.6882
11.5942
7.1962
6.0747
5.6762
4.1996
4.9966
4.9966
4.1996
3.1215
3.52
6.9407
6.5422
5.7196
6.1181
2.2554
2.654
7.8067
7.4082
3.403
2
1.4631
8.9282
8.9282
12.13
6.5762
7.1962
7.8162
-4.5173
-1.4827
-3.4827
1.5173
2.5173
-1.448
-3.0035
2.5173
1.0173
3.0173
1.5173
1.0173
0.0173
3.0173
-0.4827
4.0173
-1.9827
4.5173
-2.9827
-1.4827
-1.9827
-2.9827
-3.4827
-3.5174
-1.9619
-4.4827
2.4096
3.0999
0.5424
0.5424
3.4922
3.4922
1.625
0.9347
0.9096
1.5999
0.125
-0.5653
3.125
2.4347
-0.5904
0.0999
4.3273
5.1373
4.2073
-0.8627
-4.1027
-1.6498
-4.4827
-5.1027
-4.4827
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
17
17
19
20
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22
21
25
24
25
19
20
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22
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24
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
434
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
6
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000400000000000000000000000000000000003C5880000000000000B1F000001E02000000000C0EE19E2637D6F7081400A003246364008288293126A009D8203EEE988D6EA2C5FBDB963C2AEEC01BCAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-[3-(4-allylpiperazin-1-yl)propoxy]-4-chloro-6-methoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-6-methoxy-7-[3-(4-prop-2-enyl-1-piperazinyl)propoxy]quinazoline
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloro-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-chloranyl-6-methoxy-7-[3-(4-prop-2-enylpiperazin-1-yl)propoxy]quinazoline
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-[3-(4-allylpiperazino)propoxy]-4-chloro-6-methoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C19H25ClN4O2/c1-3-5-23-7-9-24(10-8-23)6-4-11-26-18-13-16-15(12-17(18)25-2)19(20)22-14-21-16/h3,12-14H,1,4-11H2,2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
DIIANYRBWPVNCJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.166604
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C19H25ClN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
376.8804
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC=N2)Cl)OCCCN3CCN(CC3)CC=C
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
376.166604
26
0
0
0
0
0
0
0
1
1