56642970
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15
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16
22
38
3
1
7
-1
6
25
19
45
1
1
1
5
255
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2
11.5263
11.5263
9.7942
3.732
8.9282
8.0622
3.732
2.866
2.866
2
4.5981
5.4641
4.5981
10.6603
10.6603
6.3301
5.4641
6.3301
12.3923
12.3923
9.7942
13.2862
13.2862
7.1962
14.1923
14.1923
3.2646
2.4675
3.9441
4.3426
1.788
1.3894
2.4675
3.2646
5.4641
4.0611
10.6603
10.4482
10.0497
6.8671
5.4641
13.2791
13.2791
7.1962
8.9282
14.7281
14.7281
-2.0173
0.4827
2.4827
-0.5173
-1.0173
0.9827
0.4827
-2.0173
-0.5173
-2.5173
-1.0173
-0.5173
-1.0173
0.4827
0.9827
1.9827
-0.5173
0.9827
0.4827
0.9827
1.9827
0.4827
0.448
2.5173
0.9827
0.9619
2.0035
-0.0424
-0.0424
-2.5999
-1.9097
-0.4347
-1.125
-2.9923
-2.9923
-1.6373
0.7927
0.3627
2.5653
1.875
-0.8273
1.6027
-0.172
3.1373
1.6027
1.6027
0.6498
2.3156
8
8
8
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3
8
8
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8
8
8
8
8
12
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13
14
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27
0
Compound
Canonicalized
5
2012.02.08
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
515
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B38000000000000000000000000000000000000003C6881000000000000914000001E00180000000C1CE1980630C683620400A802357350029208002122001A88016EEC980F26A6C4B19F87382AE6F811DAE80790C0000E08000000000040001000000000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(E)-(4-morpholinophenyl)methyleneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(E)-[4-(4-morpholinyl)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(E)-(4-morpholin-4-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(E)-(4-morpholinobenzylidene)amino]-2,3-dihydro-1,4-benzodioxin-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C20H21N3O4/c24-20(19-14-26-17-3-1-2-4-18(17)27-19)22-21-13-15-5-7-16(8-6-15)23-9-11-25-12-10-23/h1-8,13,19H,9-12,14H2,(H,22,24)/b21-13+
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
QWWCJHYBLNESQU-FYJGNVAPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
367.153206
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C20H21N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
367.39844
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1C2=CC=C(C=C2)C=NNC(=O)C3COC4=CC=CC=C4O3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
C1COCCN1C2=CC=C(C=C2)/C=N/NC(=O)C3COC4=CC=CC=C4O3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
72.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
367.153206
27
1
0
1
1
1
0
0
1
2