221993
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
8
8
8
8
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
3
-1
5
1
1
1
2
2
3
4
5
6
6
6
7
7
8
8
9
9
9
10
10
11
11
11
12
12
13
13
14
14
15
15
16
16
17
7
10
8
10
5
5
6
7
8
9
18
19
20
21
11
22
23
12
24
25
26
27
13
14
15
28
16
29
17
30
17
31
32
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
4.366
2.634
5
3.5
4
3.5
4.366
2.634
3
3.5
2
3.5
2.634
4.366
2.634
4.366
3.5
4.9766
4.5781
2.4219
2.0234
3.5826
2.8923
4.0369
2
1.38
2
2.097
4.903
2.097
4.903
3.5
0.134
0.134
2.5
3.366
2.5
1.634
1.134
1.134
2.5
-0.366
2.5
-1.366
-1.866
-1.866
-2.866
-2.866
-3.366
1.0263
1.7166
1.7166
1.0263
2.712
3.1106
-0.676
3.12
2.5
1.88
-1.556
-1.556
-3.176
-3.176
-3.986
8
8
8
8
8
8
12
12
13
14
15
16
13
14
15
16
17
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
262
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
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
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371C0723800000000000000000000000000000000000000344000000000000000010000001E00040000000C88B198033208801044008102204203000200002000002888000008881A2622803118A3300025C0010CA80780C0200E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-ethyl-5-nitro-2-phenyl-1,3-dioxane
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-ethyl-5-nitro-2-phenyl-1,3-dioxane
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-ethyl-5-nitro-2-phenyl-1,3-dioxane
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-ethyl-5-nitro-2-phenyl-1,3-dioxane
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
5-ethyl-5-nitro-2-phenyl-1,3-dioxane
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C12H15NO4/c1-2-12(13(14)15)8-16-11(17-9-12)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
PJXSDTMXNJMFJD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
1.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
237.100108
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C12H15NO4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
237.2518
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1(COC(OC1)C2=CC=CC=C2)[N+](=O)[O-]
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CCC1(COC(OC1)C2=CC=CC=C2)[N+](=O)[O-]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
64.3
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
237.100108
17
0
0
0
0
0
0
0
1
1